# 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 = SeZn # 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 2.179326424e+04 2.179326420e+04 nan nan 0.72 nan nan nan nan 1.835826540e+04 1.835826538e+04 nan nan 0.74 nan nan nan nan 1.553937104e+04 1.553937101e+04 nan nan 0.76 nan nan nan nan 1.322721827e+04 1.322721825e+04 nan nan 0.78 nan nan nan nan 1.131765919e+04 1.131765916e+04 nan nan 0.80 nan nan nan nan 9.719450614e+03 9.719450585e+03 nan nan 0.82 1.986620936e+04 1.986620935e+04 nan nan 8.369880114e+03 8.369880103e+03 nan nan 0.84 1.720991581e+04 1.720991580e+04 nan nan 7.226094242e+03 7.226094231e+03 nan nan 0.86 1.493031465e+04 1.493031463e+04 nan nan 6.253263214e+03 6.253263205e+03 nan nan 0.88 1.296315911e+04 1.296315911e+04 2.190644116e+04 2.190644114e+04 5.425119819e+03 5.425119810e+03 nan nan 0.90 1.126908078e+04 1.126908077e+04 1.908084034e+04 1.908084032e+04 4.719737359e+03 4.719737350e+03 2.115111090e+04 2.115111088e+04 0.92 9.814920382e+03 9.814920375e+03 1.666368248e+04 1.666368247e+04 4.115418414e+03 4.115418406e+03 1.857523093e+04 1.857523091e+04 0.94 8.569876605e+03 8.569876601e+03 1.459006041e+04 1.459006040e+04 3.594332414e+03 3.594332406e+03 1.635810963e+04 1.635810962e+04 0.96 7.504078945e+03 7.504078940e+03 1.281183513e+04 1.281183512e+04 3.145411421e+03 3.145411416e+03 1.442774252e+04 1.442774251e+04 0.98 6.591214907e+03 6.591214903e+03 1.128981062e+04 1.128981061e+04 2.760423467e+03 2.760423463e+03 1.273881095e+04 1.273881094e+04 1.00 5.810597716e+03 5.810597713e+03 9.984337916e+03 9.984337905e+03 2.430104074e+03 2.430104070e+03 1.126034919e+04 1.126034918e+04 1.02 5.144133504e+03 5.144133501e+03 8.855653252e+03 8.855653240e+03 2.144693360e+03 2.144693357e+03 9.966422758e+03 9.966422742e+03 1.04 4.572783993e+03 4.572783991e+03 7.870439585e+03 7.870439573e+03 1.896088333e+03 1.896088330e+03 8.834432181e+03 8.834432174e+03 1.06 4.078079789e+03 4.078079787e+03 7.007757291e+03 7.007757279e+03 1.679087280e+03 1.679087277e+03 7.844670844e+03 7.844670837e+03 1.08 3.645887909e+03 3.645887908e+03 6.254269390e+03 6.254269378e+03 1.490033480e+03 1.490033477e+03 6.979764499e+03 6.979764492e+03 1.10 3.267386633e+03 3.267386633e+03 5.597285733e+03 5.597285719e+03 1.325406813e+03 1.325406810e+03 6.223592399e+03 6.223592393e+03 1.12 2.935719944e+03 2.935719944e+03 5.023210856e+03 5.023210853e+03 1.181793944e+03 1.181793943e+03 5.560341296e+03 5.560341285e+03 1.14 2.643466866e+03 2.643466866e+03 4.517933971e+03 4.517933968e+03 1.055931637e+03 1.055931636e+03 4.975860536e+03 4.975860529e+03 1.16 2.382939832e+03 2.382939832e+03 4.067959606e+03 4.067959594e+03 9.446717192e+02 9.446717163e+02 4.459349592e+03 4.459349578e+03 1.18 2.147798996e+03 2.147798997e+03 3.662717502e+03 3.662717500e+03 8.453461349e+02 8.453461324e+02 4.002998122e+03 4.002998118e+03 1.20 1.934214581e+03 1.934214582e+03 3.296188652e+03 3.296188649e+03 7.562185127e+02 7.562185121e+02 3.600488501e+03 3.600488497e+03 1.22 1.740110150e+03 1.740110150e+03 2.965471753e+03 2.965471745e+03 6.763297980e+02 6.763297974e+02 3.246027359e+03 3.246027358e+03 1.24 1.563804147e+03 1.563804147e+03 2.668488597e+03 2.668488595e+03 6.050458679e+02 6.050458673e+02 2.933738015e+03 2.933738002e+03 1.26 1.403709718e+03 1.403709719e+03 2.403219302e+03 2.403219290e+03 5.418461370e+02 5.418461365e+02 2.657688942e+03 2.657688935e+03 1.28 1.258475896e+03 1.258475896e+03 2.167499516e+03 2.167499514e+03 4.862089599e+02 4.862089594e+02 2.412253208e+03 2.412253210e+03 1.30 1.127056680e+03 1.127056680e+03 1.958886545e+03 1.958886544e+03 4.375150673e+02 4.375150669e+02 2.192526508e+03 2.192526504e+03 1.32 1.008586124e+03 1.008586124e+03 1.774638067e+03 1.774638063e+03 3.950106714e+02 3.950106710e+02 1.994598208e+03 1.994598202e+03 1.34 9.022093727e+02 9.022093728e+02 1.611725194e+03 1.611725193e+03 3.578134482e+02 3.578134478e+02 1.815447056e+03 1.815447048e+03 1.36 8.070546034e+02 8.070546036e+02 1.466879807e+03 1.466879804e+03 3.249538428e+02 3.249538424e+02 1.652822865e+03 1.652822863e+03 1.38 7.222870934e+02 7.222870936e+02 1.336830337e+03 1.336830337e+03 2.954667184e+02 2.954667183e+02 1.505200644e+03 1.505200636e+03 1.40 6.471513085e+02 6.471513087e+02 1.218760810e+03 1.218760805e+03 2.685293154e+02 2.685293143e+02 1.371450373e+03 1.371450371e+03 1.42 5.809648722e+02 5.809648724e+02 1.110719011e+03 1.110719011e+03 2.435841842e+02 2.435841841e+02 1.250507989e+03 1.250507982e+03 1.44 5.230731796e+02 5.230731798e+02 1.011587323e+03 1.011587321e+03 2.203474060e+02 2.203474055e+02 1.141257636e+03 1.141257632e+03 1.46 4.727952753e+02 4.727952756e+02 9.206705120e+02 9.206705134e+02 1.987041420e+02 1.987041420e+02 1.042526810e+03 1.042526806e+03 1.48 4.293702719e+02 4.293702723e+02 8.373852588e+02 8.373852565e+02 1.786084264e+02 1.786084267e+02 9.531431188e+02 9.531431148e+02 1.50 3.919276358e+02 3.919276362e+02 7.611590218e+02 7.611590195e+02 1.600319570e+02 1.600319562e+02 8.720087476e+02 8.720087425e+02 1.52 3.595018889e+02 3.595018894e+02 6.914284279e+02 6.914284255e+02 1.429464063e+02 1.429464060e+02 7.981630850e+02 7.981630811e+02 1.54 3.310892999e+02 3.310893005e+02 6.276758690e+02 6.276758700e+02 1.273179903e+02 1.273179900e+02 7.308057917e+02 7.308057882e+02 1.56 3.057460540e+02 3.057460547e+02 5.694714630e+02 5.694714605e+02 1.131056348e+02 1.131056345e+02 6.692602332e+02 6.692602286e+02 1.58 2.827052726e+02 2.827052732e+02 5.164901545e+02 5.164901536e+02 1.002600480e+02 1.002600477e+02 6.129072248e+02 6.129072233e+02 1.60 2.614447462e+02 2.614447475e+02 4.684835004e+02 4.684834950e+02 8.872302575e+01 8.872302545e+01 5.611622046e+02 5.611622004e+02 1.62 2.416451197e+02 2.416451211e+02 4.252229131e+02 4.252229121e+02 7.842704114e+01 7.842704085e+01 5.135163849e+02 5.135163808e+02 1.64 2.230994923e+02 2.230994930e+02 3.864604222e+02 3.864604195e+02 6.929521472e+01 6.929521459e+01 4.695832073e+02 4.695832034e+02 1.66 2.056758824e+02 2.056758830e+02 3.519201510e+02 3.519201484e+02 6.124177157e+01 6.124177144e+01 4.290978647e+02 4.290978617e+02 1.68 1.893053473e+02 1.893053487e+02 3.213001874e+02 3.213001848e+02 5.417308939e+01 5.417308965e+01 3.918677663e+02 3.918677627e+02 1.70 1.739570160e+02 1.739570174e+02 2.942744181e+02 2.942744168e+02 4.798940122e+01 4.798940148e+01 3.577279254e+02 3.577279225e+02 1.72 1.596133747e+02 1.596133760e+02 2.704927794e+02 2.704927781e+02 4.258709505e+01 4.258709530e+01 3.265293501e+02 3.265293473e+02 1.74 1.462586211e+02 1.462586219e+02 2.495809328e+02 2.495809303e+02 3.786138216e+01 3.786138203e+01 2.981366038e+02 2.981366028e+02 1.76 1.338745356e+02 1.338745365e+02 2.311431045e+02 2.311431020e+02 3.370900288e+01 3.370900313e+01 2.724217050e+02 2.724217030e+02 1.78 1.224386845e+02 1.224386853e+02 2.147722884e+02 2.147722871e+02 3.003101549e+01 3.003101529e+01 2.492546540e+02 2.492546520e+02 1.80 1.119235116e+02 1.119235125e+02 2.000709536e+02 2.000709523e+02 2.673667985e+01 2.673667966e+01 2.284931896e+02 2.284931877e+02 1.82 1.022955728e+02 1.022955737e+02 1.866841354e+02 1.866841330e+02 2.374963496e+01 2.374963477e+01 2.099761728e+02 2.099761715e+02 1.84 9.351482157e+01 9.351482246e+01 1.743372001e+02 1.743371978e+02 2.101458126e+01 2.101458107e+01 1.935216061e+02 1.935216043e+02 1.86 8.553401802e+01 8.553401892e+01 1.628553640e+02 1.628553628e+02 1.849902370e+01 1.849902353e+01 1.789269802e+02 1.789269793e+02 1.88 7.829837961e+01 7.829838051e+01 1.521441848e+02 1.521441836e+02 1.618658879e+01 1.618658862e+01 1.659714816e+02 1.659714795e+02 1.90 7.174565259e+01 7.174565332e+01 1.421441126e+02 1.421441105e+02 1.406662124e+01 1.406662108e+01 1.544210675e+02 1.544210666e+02 1.92 6.580685836e+01 6.580685910e+01 1.327997896e+02 1.327997883e+02 1.212865310e+01 1.212865301e+01 1.440377029e+02 1.440377012e+02 1.94 6.040803373e+01 6.040803447e+01 1.240543201e+02 1.240543189e+02 1.036179512e+01 1.036179504e+01 1.345934623e+02 1.345934615e+02 1.96 5.547327911e+01 5.547328004e+01 1.158512249e+02 1.158512237e+02 8.754935633e+00 8.754935559e+00 1.258884617e+02 1.258884599e+02 1.98 5.092926054e+01 5.092926109e+01 1.081372890e+02 1.081372879e+02 7.296947509e+00 7.296947442e+00 1.177681787e+02 1.177681780e+02 2.00 4.671082206e+01 4.671082280e+01 1.008655294e+02 1.008655284e+02 5.976980776e+00 5.976980716e+00 1.101323016e+02 1.101323006e+02 2.02 4.276649923e+01 4.276649997e+01 9.399754194e+01 9.399754092e+01 4.784825278e+00 4.784825224e+00 1.029280078e+02 1.029280071e+02 2.04 3.906172426e+01 3.906172499e+01 8.750437759e+01 8.750437663e+01 3.711274978e+00 3.711274931e+00 9.613042657e+01 9.613042565e+01 2.06 3.557745889e+01 3.557745961e+01 8.136554133e+01 8.136554043e+01 2.748369594e+00 2.748369655e+00 8.972450271e+01 8.972450208e+01 2.08 3.230430177e+01 3.230430247e+01 7.556668375e+01 7.556668290e+01 1.889366252e+00 1.889366238e+00 8.369693822e+01 8.369693737e+01 2.10 2.923599695e+01 2.923599763e+01 7.009715640e+01 7.009715559e+01 1.128369832e+00 1.128369877e+00 7.803381825e+01 7.803381738e+01 2.12 2.636635166e+01 2.636635232e+01 6.494800845e+01 6.494800769e+01 4.597617638e-01 4.597618024e-01 7.271996776e+01 7.271996712e+01 2.14 2.368878932e+01 2.368878995e+01 6.011045519e+01 6.011045446e+01 -1.222458282e-01 -1.222458732e-01 6.773887350e+01 6.773887288e+01 2.16 2.119635224e+01 2.119635284e+01 5.557505169e+01 5.557505099e+01 -6.237236131e-01 -6.237235864e-01 6.307272491e+01 6.307272432e+01 2.18 1.888169755e+01 1.888169812e+01 5.133146028e+01 5.133145962e+01 -1.050954246e+00 -1.050954251e+00 5.870254135e+01 5.870254079e+01 2.20 1.673710866e+01 1.673710920e+01 4.736839074e+01 4.736839039e+01 -1.410369466e+00 -1.410369465e+00 5.460840786e+01 5.460840732e+01 2.22 1.475453039e+01 1.475453077e+01 4.367356279e+01 4.367356175e+01 -1.708502175e+00 -1.708502236e+00 5.076983845e+01 5.076983793e+01 2.24 1.292563395e+01 1.292563442e+01 4.023369073e+01 4.023369040e+01 -1.951932372e+00 -1.951932387e+00 4.716627418e+01 4.716627369e+01 2.26 1.124191988e+01 1.124192031e+01 3.703451215e+01 3.703451183e+01 -2.147222307e+00 -2.147222307e+00 4.377770293e+01 4.377770245e+01 2.28 9.694861564e+00 9.694861958e+00 3.406085846e+01 3.406085815e+01 -2.300840851e+00 -2.300840859e+00 4.058535487e+01 4.058535442e+01 2.30 8.276090796e+00 8.276091154e+00 3.129679533e+01 3.129679502e+01 -2.419074833e+00 -2.419074840e+00 3.757238717e+01 3.757238674e+01 2.32 6.977613101e+00 6.977613423e+00 2.872584131e+01 2.872584068e+01 -2.507926058e+00 -2.507926063e+00 3.472443486e+01 3.472443444e+01 2.34 5.792025915e+00 5.792026130e+00 2.633128092e+01 2.633128062e+01 -2.572993063e+00 -2.572993064e+00 3.202989645e+01 3.202989659e+01 2.36 4.712692908e+00 4.712693163e+00 2.409658345e+01 2.409658348e+01 -2.619338726e+00 -2.619338727e+00 2.947986468e+01 2.947986482e+01 2.38 3.733814740e+00 3.733814795e+00 2.200591798e+01 2.200591709e+01 -2.651349834e+00 -2.651349834e+00 2.706769117e+01 2.706769091e+01 2.40 2.850341057e+00 2.850341252e+00 2.004473495e+01 2.004473466e+01 -2.672602963e+00 -2.672602963e+00 2.478828251e+01 2.478828226e+01 2.42 2.057719728e+00 2.057719855e+00 1.820035714e+01 1.820035685e+01 -2.685762589e+00 -2.685762589e+00 2.263733166e+01 2.263733130e+01 2.44 1.351556463e+00 1.351556535e+00 1.646245774e+01 1.646245746e+01 -2.692548680e+00 -2.692548680e+00 2.061076208e+01 2.061076204e+01 2.46 7.273344052e-01 7.273344975e-01 1.482330123e+01 1.482330087e+01 -2.693814185e+00 -2.693814185e+00 1.870452293e+01 1.870452311e+01 2.48 1.803014663e-01 1.803015439e-01 1.327761383e+01 1.327761348e+01 -2.689754763e+00 -2.689754763e+00 1.691457592e+01 1.691457588e+01 2.50 -2.945071980e-01 -2.945071335e-01 1.182205268e+01 1.182205234e+01 -2.680223312e+00 -2.680223312e+00 1.523688506e+01 1.523688495e+01 2.52 -7.022183834e-01 -7.022183304e-01 1.045441268e+01 1.045441236e+01 -2.665051374e+00 -2.665051374e+00 1.366737138e+01 1.366737124e+01 2.54 -1.048081289e+00 -1.048081246e+00 9.172875723e+00 9.172875409e+00 -2.644243185e+00 -2.644243185e+00 1.220185466e+01 1.220185480e+01 2.56 -1.337427313e+00 -1.337427290e+00 7.975578392e+00 7.975578091e+00 -2.617979653e+00 -2.617979653e+00 1.083601686e+01 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