# 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 = SZn # 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 2.415778983e+04 2.415779015e+04 nan nan 0.70 nan nan nan nan 2.025385816e+04 2.025385840e+04 nan nan 0.72 nan nan nan nan 1.705828847e+04 1.705828862e+04 nan nan 0.74 nan nan nan nan 1.444512770e+04 1.444512790e+04 nan nan 0.76 nan nan nan nan 1.229771783e+04 1.229771793e+04 nan nan 0.78 nan nan nan nan 1.051204863e+04 1.051204878e+04 nan nan 0.80 2.142923444e+04 2.142923424e+04 nan nan 9.010298623e+03 9.010298725e+03 nan nan 0.82 1.847126848e+04 1.847126837e+04 nan nan 7.743429060e+03 7.743429149e+03 nan nan 0.84 1.595399663e+04 1.595399646e+04 nan nan 6.675445769e+03 6.675445846e+03 nan nan 0.86 1.380311986e+04 1.380311971e+04 2.335732472e+04 2.335732518e+04 5.774843587e+03 5.774843654e+03 nan nan 0.88 1.196579336e+04 1.196579328e+04 2.028249194e+04 2.028249235e+04 5.013034066e+03 5.013034125e+03 2.254374166e+04 2.254374230e+04 0.90 1.039674291e+04 1.039674278e+04 1.766524232e+04 1.766524269e+04 4.362533158e+03 4.362533210e+03 1.972557436e+04 1.972557479e+04 0.92 9.055895502e+03 9.055895388e+03 1.542829628e+04 1.542829661e+04 3.802037718e+03 3.802037763e+03 1.730482262e+04 1.730482302e+04 0.94 7.910364757e+03 7.910364689e+03 1.351476580e+04 1.351476610e+04 3.319017853e+03 3.319017880e+03 1.520535907e+04 1.520535935e+04 0.96 6.933680999e+03 6.933680925e+03 1.187922763e+04 1.187922789e+04 2.904236208e+03 2.904236232e+03 1.337578543e+04 1.337578568e+04 0.98 6.102518719e+03 6.102518661e+03 1.047856282e+04 1.047856307e+04 2.548151519e+03 2.548151539e+03 1.178013987e+04 1.178014010e+04 1.00 5.394885945e+03 5.394885882e+03 9.271453607e+03 9.271453825e+03 2.241337307e+03 2.241337325e+03 1.039011075e+04 1.039011096e+04 1.02 4.788389377e+03 4.788389320e+03 8.223222083e+03 8.223222281e+03 1.975576594e+03 1.975576610e+03 9.181403012e+03 9.181403249e+03 1.04 4.262086784e+03 4.262086731e+03 7.309363674e+03 7.309363854e+03 1.744416288e+03 1.744416302e+03 8.131375406e+03 8.131375576e+03 1.06 3.800676360e+03 3.800676311e+03 6.512363492e+03 6.512363655e+03 1.542796507e+03 1.542796519e+03 7.218762622e+03 7.218762777e+03 1.08 3.394980300e+03 3.394980261e+03 5.816300752e+03 5.816300907e+03 1.366595116e+03 1.366595129e+03 6.423748867e+03 6.423749008e+03 1.10 3.037909033e+03 3.037908997e+03 5.205800271e+03 5.205800412e+03 1.212550240e+03 1.212550251e+03 5.728136701e+03 5.728136829e+03 1.12 2.722266644e+03 2.722266611e+03 4.666201980e+03 4.666202053e+03 1.077712245e+03 1.077712250e+03 5.116956392e+03 5.116956537e+03 1.14 2.441212529e+03 2.441212499e+03 4.184794812e+03 4.184794878e+03 9.591428973e+02 9.591429011e+02 4.578815547e+03 4.578815684e+03 1.16 2.189218851e+03 2.189218823e+03 3.752449225e+03 3.752449332e+03 8.542177954e+02 8.542178107e+02 4.104721544e+03 4.104721647e+03 1.18 1.962368225e+03 1.962368199e+03 3.363472216e+03 3.363472272e+03 7.609507304e+02 7.609507431e+02 3.687157590e+03 3.687157663e+03 1.20 1.757761108e+03 1.757761084e+03 3.014313429e+03 3.014313481e+03 6.780197255e+02 6.780197297e+02 3.319312950e+03 3.319312994e+03 1.22 1.572935154e+03 1.572935132e+03 2.702416487e+03 2.702416569e+03 6.045855926e+02 6.045855963e+02 2.994671660e+03 2.994671701e+03 1.24 1.405937691e+03 1.405937674e+03 2.425462863e+03 2.425462907e+03 5.400235024e+02 5.400235058e+02 2.707057903e+03 2.707058006e+03 1.26 1.255450321e+03 1.255450302e+03 2.180824171e+03 2.180824266e+03 4.836582792e+02 4.836582822e+02 2.450873645e+03 2.450873711e+03 1.28 1.120508522e+03 1.120508507e+03 1.965424401e+03 1.965424438e+03 4.346740638e+02 4.346740666e+02 2.221481193e+03 2.221481212e+03 1.30 1.000111024e+03 1.000111010e+03 1.775832912e+03 1.775832947e+03 3.921125501e+02 3.921125526e+02 2.015280606e+03 2.015280649e+03 1.32 8.931166089e+02 8.931165961e+02 1.608435806e+03 1.608435860e+03 3.549023620e+02 3.549023643e+02 1.829412967e+03 1.829413018e+03 1.34 7.983001425e+02 7.983001306e+02 1.459659009e+03 1.459659077e+03 3.219327457e+02 3.219327473e+02 1.661628959e+03 1.661629017e+03 1.36 7.144557560e+02 7.144557449e+02 1.326255365e+03 1.326255396e+03 2.921829977e+02 2.921829992e+02 1.510237543e+03 1.510237570e+03 1.38 6.405124578e+02 6.405124475e+02 1.205655628e+03 1.205655640e+03 2.648803497e+02 2.648803501e+02 1.373815311e+03 1.373815336e+03 1.40 5.755915640e+02 5.755915544e+02 1.096167779e+03 1.096167812e+03 2.395904118e+02 2.395904158e+02 1.250925955e+03 1.250925978e+03 1.42 5.189373372e+02 5.189373283e+02 9.967372060e+02 9.967372169e+02 2.161414329e+02 2.161414333e+02 1.140075767e+03 1.140075810e+03 1.44 4.697786106e+02 4.697786023e+02 9.064822260e+02 9.064822482e+02 1.944591556e+02 1.944591573e+02 1.039819886e+03 1.039819912e+03 1.46 4.272597022e+02 4.272596944e+02 8.244924946e+02 8.244924924e+02 1.744854373e+02 1.744854376e+02 9.488963474e+02 9.488963715e+02 1.48 3.904459859e+02 3.904459786e+02 7.498699188e+02 7.498699377e+02 1.561679127e+02 1.561679136e+02 8.662830052e+02 8.662830276e+02 1.50 3.583585813e+02 3.583585745e+02 6.818243126e+02 6.818243300e+02 1.394556616e+02 1.394556625e+02 7.911356486e+02 7.911356742e+02 1.52 3.300333307e+02 3.300333243e+02 6.197567853e+02 6.197568014e+02 1.242925502e+02 1.242925510e+02 7.227006651e+02 7.227006844e+02 1.54 3.046006940e+02 3.046006850e+02 5.632714749e+02 5.632714738e+02 1.106127381e+02 1.106127388e+02 6.602828981e+02 6.602829158e+02 1.56 2.813641244e+02 2.813641197e+02 5.120862465e+02 5.120862601e+02 9.833915584e+01 9.833915647e+01 6.032421804e+02 6.032422005e+02 1.58 2.598386816e+02 2.598386773e+02 4.659245859e+02 4.659245920e+02 8.738315419e+01 8.738315476e+01 5.510130650e+02 5.510130729e+02 1.60 2.397313577e+02 2.397313494e+02 4.244750756e+02 4.244750881e+02 7.764497667e+01 7.764497620e+01 5.031325246e+02 5.031325391e+02 1.62 2.208904061e+02 2.208903984e+02 3.873911292e+02 3.873911357e+02 6.901539758e+01 6.901539716e+01 4.592365618e+02 4.592365751e+02 1.64 2.032467852e+02 2.032467817e+02 3.542985050e+02 3.542985157e+02 6.137888104e+01 6.137888123e+01 4.190282832e+02 4.190282979e+02 1.66 1.867599748e+02 1.867599722e+02 3.248069789e+02 3.248069889e+02 5.461832160e+01 5.461832177e+01 3.822518841e+02 3.822518955e+02 1.68 1.713951076e+02 1.713951020e+02 2.985244097e+02 2.985244190e+02 4.862068350e+01 4.862068319e+01 3.486874028e+02 3.486874153e+02 1.70 1.571202391e+02 1.571202363e+02 2.750689720e+02 2.750689769e+02 4.328169734e+01 4.328169706e+01 3.181521370e+02 3.181521467e+02 1.72 1.439046784e+02 1.439046758e+02 2.540740845e+02 2.540740891e+02 3.850735532e+01 3.850735507e+01 2.904895837e+02 2.904895926e+02 1.74 1.317156965e+02 1.317156941e+02 2.351868209e+02 2.351868286e+02 3.421241492e+01 3.421241510e+01 2.655463981e+02 2.655464013e+02 1.76 1.205154067e+02 1.205154044e+02 2.180715337e+02 2.180715409e+02 3.032020639e+01 3.032020655e+01 2.431544407e+02 2.431544469e+02 1.78 1.102591097e+02 1.102591076e+02 2.024271675e+02 2.024271714e+02 2.676626476e+01 2.676626490e+01 2.231254904e+02 2.231254948e+02 1.80 1.008946244e+02 1.008946225e+02 1.880094217e+02 1.880094253e+02 2.350252362e+01 2.350252375e+01 2.052516519e+02 2.052516560e+02 1.82 9.236202550e+01 9.236202371e+01 1.746429611e+02 1.746429671e+02 2.049832792e+01 2.049832803e+01 1.893078340e+02 1.893078383e+02 1.84 8.459386268e+01 8.459386102e+01 1.622131096e+02 1.622131152e+02 1.773659108e+01 1.773659118e+01 1.750564785e+02 1.750564836e+02 1.86 7.751611223e+01 7.751611102e+01 1.506393597e+02 1.506393627e+02 1.520672172e+01 1.520672181e+01 1.622551669e+02 1.622551695e+02 1.88 7.105014506e+01 7.105014422e+01 1.398500960e+02 1.398500993e+02 1.289908121e+01 1.289908126e+01 1.506671721e+02 1.506671776e+02 1.90 6.511594111e+01 6.511594007e+01 1.297742423e+02 1.297742454e+02 1.080337911e+01 1.080337915e+01 1.400740945e+02 1.400740969e+02 1.92 5.963654301e+01 5.963654205e+01 1.203442133e+02 1.203442162e+02 8.908745779e+00 8.908745815e+00 1.302886500e+02 1.302886541e+02 1.94 5.454322993e+01 5.454322905e+01 1.115008019e+02 1.115008047e+02 7.203830781e+00 7.203830812e+00 1.211654369e+02 1.211654389e+02 1.96 4.978016126e+01 4.978016025e+01 1.031966032e+02 1.031966058e+02 5.676914495e+00 5.676914522e+00 1.126065716e+02 1.126065759e+02 1.98 4.530678267e+01 4.530678212e+01 9.539604349e+01 9.539604591e+01 4.316093518e+00 4.316093542e+00 1.045575768e+02 1.045575786e+02 2.00 4.109693905e+01 4.109693837e+01 8.807181654e+01 8.807181882e+01 3.109545158e+00 3.109545128e+00 9.699226552e+01 9.699226788e+01 2.02 3.713543677e+01 3.713543616e+01 8.120065361e+01 8.120065574e+01 2.045848824e+00 2.045848799e+00 8.989523562e+01 8.989523722e+01 2.04 3.341377169e+01 3.341377113e+01 7.476164650e+01 7.476164851e+01 1.114299962e+00 1.114299992e+00 8.325199663e+01 8.325199884e+01 2.06 2.992616863e+01 2.992616813e+01 6.873652435e+01 6.873652623e+01 3.051035386e-01 3.051035203e-01 7.704636066e+01 7.704636226e+01 2.08 2.666712327e+01 2.666712282e+01 6.310977555e+01 6.310977731e+01 -3.906803319e-01 -3.906803280e-01 7.126000669e+01 7.126000823e+01 2.10 2.363073328e+01 2.363073288e+01 5.786789374e+01 5.786789539e+01 -9.814856015e-01 -9.814856140e-01 6.587238505e+01 6.587238649e+01 2.12 2.081067022e+01 2.081066986e+01 5.299793373e+01 5.299793527e+01 -1.475739036e+00 -1.475739046e+00 6.086073213e+01 6.086073349e+01 2.14 1.820016612e+01 1.820016580e+01 4.848608234e+01 4.848608396e+01 -1.882198942e+00 -1.882198929e+00 5.620023333e+01 5.620023460e+01 2.16 1.579199820e+01 1.579199792e+01 4.431687817e+01 4.431687968e+01 -2.209963393e+00 -2.209963392e+00 5.186438752e+01 5.186438871e+01 2.18 1.357848656e+01 1.357848637e+01 4.047300515e+01 4.047300655e+01 -2.468308636e+00 -2.468308629e+00 4.782562917e+01 4.782563029e+01 2.20 1.155150922e+01 1.155150900e+01 3.693527960e+01 3.693528024e+01 -2.666535680e+00 -2.666535680e+00 4.405624865e+01 4.405624970e+01 2.22 9.702538271e+00 9.702538124e+00 3.368271603e+01 3.368271783e+01 -2.813823850e+00 -2.813823839e+00 4.052960461e+01 4.052960559e+01 2.24 8.022703549e+00 8.022703377e+00 3.069271742e+01 3.069271797e+01 -2.919065684e+00 -2.919065682e+00 3.722152936e+01 3.722153028e+01 2.26 6.502886929e+00 6.502886778e+00 2.794141494e+01 2.794141545e+01 -2.990678221e+00 -2.990678221e+00 3.411168405e+01 3.411168490e+01 2.28 5.133851538e+00 5.133851406e+00 2.540422854e+01 2.540422901e+01 -3.036388492e+00 -3.036388492e+00 3.118446571e+01 3.118446688e+01 2.30 3.906402411e+00 3.906402296e+00 2.305665958e+01 2.305666002e+01 -3.062995617e+00 -3.062995616e+00 2.842902338e+01 2.842902340e+01 2.32 2.811567501e+00 2.811567402e+00 2.087532776e+01 2.087532859e+01 -3.076123159e+00 -3.076123159e+00 2.583818186e+01 2.583818187e+01 2.34 1.840773626e+00 1.840773541e+00 1.883917759e+01 1.883917797e+01 -3.079997612e+00 -3.079997612e+00 2.340669533e+01 2.340669511e+01 2.36 9.859767492e-01 9.859767126e-01 1.693066631e+01 1.693066627e+01 -3.077320309e+00 -3.077320309e+00 2.112974412e+01 2.112974391e+01 2.38 2.396968288e-01 2.396968133e-01 1.513662557e+01 1.513662652e+01 -3.069326361e+00 -3.069326361e+00 1.900228068e+01 1.900228097e+01 2.40 -4.050821731e-01 -4.050822256e-01 1.344841997e+01 1.344842034e+01 -3.056110224e+00 -3.056110224e+00 1.701894258e+01 1.701894285e+01 2.42 -9.551414011e-01 -9.551414337e-01 1.186116199e+01 1.186116233e+01 -3.037196933e+00 -3.037196933e+00 1.517408931e+01 1.517408996e+01 2.44 -1.417305680e+00 -1.417305697e+00 1.037221260e+01 1.037221291e+01 -3.012153629e+00 -3.012153629e+00 1.346184700e+01 1.346184707e+01 2.46 -1.798639735e+00 -1.798639757e+00 8.979686970e+00 8.979687250e+00 -2.980920802e+00 -2.980920802e+00 1.187614574e+01 1.187614550e+01 2.48 -2.106475360e+00 -2.106475377e+00 7.681671531e+00 7.681671784e+00 -2.943742019e+00 -2.943742019e+00 1.041075631e+01 1.041075637e+01 2.50 -2.348315562e+00 -2.348315576e+00 6.476091918e+00 6.476092147e+00 -2.900955024e+00 -2.900955024e+00 9.059318963e+00 9.059319267e+00 2.52 -2.531717611e+00 -2.531717621e+00 5.360739591e+00 5.360739797e+00 -2.852898638e+00 -2.852898638e+00 7.815371826e+00 7.815372035e+00 2.54 -2.664184919e+00 -2.664184927e+00 4.333273186e+00 4.333273371e+00 -2.799901684e+00 -2.799901684e+00 6.672399079e+00 6.672399269e+00 2.56 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-1.049329841e+00 -1.049329977e+00 -2.235087232e+00 -2.235087232e+00 4.635454651e-01 4.635455558e-01 2.72 -2.617101107e+00 -2.617101107e+00 -1.413716235e+00 -1.413716208e+00 -2.151313352e+00 -2.151313352e+00 -1.291262883e-02 -1.291253272e-02 2.74 -2.553156897e+00 -2.553156897e+00 -1.720774775e+00 -1.720774819e+00 -2.065576010e+00 -2.065576010e+00 -4.339313664e-01 -4.339313194e-01 2.76 -2.483807687e+00 -2.483807687e+00 -1.974031379e+00 -1.974031394e+00 -1.978163723e+00 -1.978163723e+00 -8.025055756e-01 -8.025055340e-01 2.78 -2.408817873e+00 -2.408817873e+00 -2.177010960e+00 -2.177011069e+00 -1.889366617e+00 -1.889366617e+00 -1.121590375e+00 -1.121590339e+00 2.80 -2.327979106e+00 -2.327979106e+00 -2.333211037e+00 -2.333211130e+00 -1.799477043e+00 -1.799477043e+00 -1.394060774e+00 -1.394060742e+00 2.82 -2.241355141e+00 -2.241355141e+00 -2.446077136e+00 -2.446077168e+00 -1.708790109e+00 -1.708790109e+00 -1.622690524e+00 -1.622690473e+00 2.84 -2.149331829e+00 -2.149331829e+00 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