# 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 = STe # 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 2.425922025e+04 2.425922036e+04 nan nan 0.76 nan nan nan nan 2.062115425e+04 2.062115431e+04 nan nan 0.78 nan nan nan nan 1.759295015e+04 1.759295023e+04 nan nan 0.80 nan nan nan nan 1.507152163e+04 1.507152172e+04 nan nan 0.82 nan nan nan nan 1.296866152e+04 1.296866156e+04 nan nan 0.84 nan nan nan nan 1.120812919e+04 1.120812923e+04 nan nan 0.86 2.320778515e+04 2.320778506e+04 nan nan 9.724288952e+03 9.724288997e+03 nan nan 0.88 2.022223871e+04 2.022223865e+04 nan nan 8.464296843e+03 8.464296878e+03 nan nan 0.90 1.765044841e+04 1.765044834e+04 nan nan 7.382992328e+03 7.382992359e+03 nan nan 0.92 1.542017036e+04 1.542017029e+04 nan nan 6.448296242e+03 6.448296269e+03 nan nan 0.94 1.348696823e+04 1.348696820e+04 2.289376940e+04 2.289376958e+04 5.641449731e+03 5.641449754e+03 2.543528516e+04 2.543528536e+04 0.96 1.182037114e+04 1.182037108e+04 2.009722589e+04 2.009722605e+04 4.946775253e+03 4.946775273e+03 2.242210619e+04 2.242210638e+04 0.98 1.038958749e+04 1.038958746e+04 1.769107971e+04 1.769107985e+04 4.347917128e+03 4.347917146e+03 1.981689071e+04 1.981689085e+04 1.00 9.161535237e+03 9.161535198e+03 1.561953756e+04 1.561953769e+04 3.830018579e+03 3.830018594e+03 1.754955637e+04 1.754955650e+04 1.02 8.102701473e+03 8.102701438e+03 1.383480317e+04 1.383480329e+04 3.381388689e+03 3.381388698e+03 1.556654449e+04 1.556654463e+04 1.04 7.183634993e+03 7.183634960e+03 1.229563705e+04 1.229563716e+04 2.992329743e+03 2.992329751e+03 1.382889145e+04 1.382889155e+04 1.06 6.383583594e+03 6.383583564e+03 1.096323463e+04 1.096323472e+04 2.653435135e+03 2.653435142e+03 1.230502971e+04 1.230502980e+04 1.08 5.688190367e+03 5.688190343e+03 9.801038534e+03 9.801038623e+03 2.356073229e+03 2.356073235e+03 1.096649327e+04 1.096649335e+04 1.10 5.083884715e+03 5.083884689e+03 8.778541756e+03 8.778541838e+03 2.093838517e+03 2.093838523e+03 9.788173745e+03 9.788173822e+03 1.12 4.556886500e+03 4.556886479e+03 7.873988556e+03 7.873988630e+03 1.862639450e+03 1.862639455e+03 8.749756169e+03 8.749756256e+03 1.14 4.094956472e+03 4.094956450e+03 7.072385714e+03 7.072385782e+03 1.659337287e+03 1.659337291e+03 7.834748322e+03 7.834748388e+03 1.16 3.688431441e+03 3.688431421e+03 6.361782496e+03 6.361782560e+03 1.480658717e+03 1.480658725e+03 7.028352606e+03 7.028352691e+03 1.18 3.329384957e+03 3.329384941e+03 5.731005355e+03 5.731005389e+03 1.323224522e+03 1.323224529e+03 6.316408006e+03 6.316408061e+03 1.20 3.010464288e+03 3.010464273e+03 5.169009060e+03 5.169009091e+03 1.183974219e+03 1.183974221e+03 5.685702965e+03 5.685703036e+03 1.22 2.724549656e+03 2.724549642e+03 4.665605576e+03 4.665605623e+03 1.060444935e+03 1.060444937e+03 5.125095759e+03 5.125095804e+03 1.24 2.465526429e+03 2.465526416e+03 4.212238750e+03 4.212238776e+03 9.507083058e+02 9.507083078e+02 4.626081738e+03 4.626081798e+03 1.26 2.229341533e+03 2.229341521e+03 3.802714750e+03 3.802714802e+03 8.532551830e+02 8.532551843e+02 4.182046161e+03 4.182046201e+03 1.28 2.013876562e+03 2.013876551e+03 3.433273576e+03 3.433273598e+03 7.669145942e+02 7.669145954e+02 3.787335494e+03 3.787335507e+03 1.30 1.817722338e+03 1.817722328e+03 3.101269602e+03 3.101269623e+03 6.906134579e+02 6.906134591e+02 3.436685933e+03 3.436685959e+03 1.32 1.639407928e+03 1.639407919e+03 2.804033401e+03 2.804033431e+03 6.232357114e+02 6.232357126e+02 3.124865953e+03 3.124865983e+03 1.34 1.477370725e+03 1.477370718e+03 2.538724303e+03 2.538724321e+03 5.636658184e+02 5.636658195e+02 2.846731680e+03 2.846731714e+03 1.36 1.330137632e+03 1.330137625e+03 2.302463435e+03 2.302463460e+03 5.108647796e+02 5.108647807e+02 2.597557369e+03 2.597557384e+03 1.38 1.196523471e+03 1.196523465e+03 2.092432987e+03 2.092433011e+03 4.639262289e+02 4.639262299e+02 2.373260608e+03 2.373260635e+03 1.40 1.075709280e+03 1.075709274e+03 1.905912070e+03 1.905912084e+03 4.221012740e+02 4.221012750e+02 2.170410142e+03 2.170410151e+03 1.42 9.671017759e+02 9.671017704e+02 1.740187968e+03 1.740187996e+03 3.847512042e+02 3.847512051e+02 1.986157831e+03 1.986157852e+03 1.44 8.701074424e+02 8.701074373e+02 1.592411883e+03 1.592411897e+03 3.512541137e+02 3.512541147e+02 1.818260158e+03 1.818260176e+03 1.46 7.840307175e+02 7.840307119e+02 1.459668674e+03 1.459668673e+03 3.209868801e+02 3.209868802e+02 1.665101280e+03 1.665101293e+03 1.48 7.080693796e+02 7.080693744e+02 1.339271127e+03 1.339271139e+03 2.933813802e+02 2.933813795e+02 1.525508953e+03 1.525508967e+03 1.50 6.413321937e+02 6.413321895e+02 1.229085475e+03 1.229085486e+03 2.679866511e+02 2.679866523e+02 1.398482339e+03 1.398482354e+03 1.52 5.828669277e+02 5.828669237e+02 1.127677579e+03 1.127677590e+03 2.444913084e+02 2.444913090e+02 1.283026093e+03 1.283026105e+03 1.54 5.316953851e+02 5.316953814e+02 1.034181127e+03 1.034181127e+03 2.226976709e+02 2.226976712e+02 1.178095175e+03 1.178095183e+03 1.56 4.868484036e+02 4.868484001e+02 9.480428158e+02 9.480428248e+02 2.024859211e+02 2.024859204e+02 1.082604761e+03 1.082604770e+03 1.58 4.473961096e+02 4.473961062e+02 8.688166364e+02 8.688166405e+02 1.837804442e+02 1.837804445e+02 9.954890990e+02 9.954891080e+02 1.60 4.124771939e+02 4.124771908e+02 7.960534021e+02 7.960534168e+02 1.665158254e+02 1.665158258e+02 9.157745211e+02 9.157745312e+02 1.62 3.813227468e+02 3.813227439e+02 7.292771137e+02 7.292771171e+02 1.506217265e+02 1.506217268e+02 8.426279859e+02 8.426279951e+02 1.64 3.532591189e+02 3.532591162e+02 6.680082025e+02 6.680082089e+02 1.360235039e+02 1.360235041e+02 7.753657995e+02 7.753658081e+02 1.66 3.277118247e+02 3.277118230e+02 6.118021799e+02 6.118021797e+02 1.226466964e+02 1.226466966e+02 7.134238869e+02 7.134238934e+02 1.68 3.042339578e+02 3.042339543e+02 5.602873128e+02 5.602873181e+02 1.104219845e+02 1.104219847e+02 6.563122500e+02 6.563122573e+02 1.70 2.825154825e+02 2.825154792e+02 5.131824268e+02 5.131824293e+02 9.928818762e+01 9.928818781e+01 6.035999717e+02 6.035999771e+02 1.72 2.623412922e+02 2.623412895e+02 4.702775112e+02 4.702775156e+02 8.919055538e+01 8.919055554e+01 5.549272680e+02 5.549272731e+02 1.74 2.435399474e+02 2.435399446e+02 4.313853798e+02 4.313853841e+02 8.007455680e+01 8.007455686e+01 5.100086164e+02 5.100086183e+02 1.76 2.259702215e+02 2.259702203e+02 3.963006991e+02 3.963007030e+02 7.188011079e+01 7.188011068e+01 4.686183027e+02 4.686183062e+02 1.78 2.095278394e+02 2.095278386e+02 3.647856187e+02 3.647856208e+02 6.453982061e+01 6.453982059e+01 4.305626045e+02 4.305626077e+02 1.80 1.941446279e+02 1.941446255e+02 3.365682806e+02 3.365682826e+02 5.797946578e+01 5.797946570e+01 3.956529847e+02 3.956529876e+02 1.82 1.797749426e+02 1.797749408e+02 3.113444557e+02 3.113444588e+02 5.211929878e+01 5.211929889e+01 3.636951023e+02 3.636951043e+02 1.84 1.663786506e+02 1.663786496e+02 2.887820101e+02 2.887820129e+02 4.687617295e+01 4.687617291e+01 3.344908946e+02 3.344908981e+02 1.86 1.539123887e+02 1.539123878e+02 2.685293737e+02 2.685293752e+02 4.216657041e+01 4.216657038e+01 3.078458238e+02 3.078458260e+02 1.88 1.423288094e+02 1.423288085e+02 2.502290760e+02 2.502290774e+02 3.791038350e+01 3.791038351e+01 2.835754926e+02 2.835754947e+02 1.90 1.315782464e+02 1.315782456e+02 2.335367227e+02 2.335367249e+02 3.403502185e+01 3.403502185e+01 2.615080974e+02 2.615080997e+02 1.92 1.216109873e+02 1.216109866e+02 2.181443369e+02 2.181443389e+02 3.047927519e+01 3.047927519e+01 2.414815678e+02 2.414815692e+02 1.94 1.123795236e+02 1.123795229e+02 2.038044001e+02 2.038044012e+02 2.719638453e+01 2.719638452e+01 2.233384289e+02 2.233384302e+02 1.96 1.038397515e+02 1.038397509e+02 1.903465505e+02 1.903465515e+02 2.415540562e+01 2.415540560e+01 2.069227003e+02 2.069227022e+02 1.98 9.595007448e+01 9.595007395e+01 1.776753044e+02 1.776753053e+02 2.133917577e+01 2.133917574e+01 1.920781442e+02 1.920781450e+02 2.00 8.866848133e+01 8.866848095e+01 1.657448451e+02 1.657448465e+02 1.873862024e+01 1.873862021e+01 1.786453397e+02 1.786453407e+02 2.02 8.194957779e+01 8.194957746e+01 1.545272418e+02 1.545272427e+02 1.634692055e+01 1.634692052e+01 1.664599477e+02 1.664599484e+02 2.04 7.574366634e+01 7.574366605e+01 1.439953087e+02 1.439953095e+02 1.415697653e+01 1.415697650e+01 1.553559708e+02 1.553559717e+02 2.06 6.999773173e+01 6.999773143e+01 1.341194547e+02 1.341194554e+02 1.216111915e+01 1.216111912e+01 1.451737506e+02 1.451737512e+02 2.08 6.465744573e+01 6.465744548e+01 1.248681266e+02 1.248681273e+02 1.035113020e+01 1.035113017e+01 1.357699757e+02 1.357699764e+02 2.10 5.967000179e+01 5.967000163e+01 1.162086979e+02 1.162086985e+02 8.718246972e+00 8.718246942e+00 1.270267629e+02 1.270267636e+02 2.12 5.498759084e+01 5.498759071e+01 1.081086100e+02 1.081086105e+02 7.253180462e+00 7.253180431e+00 1.188560576e+02 1.188560583e+02 2.14 5.057091466e+01 5.057091457e+01 1.005366028e+02 1.005366033e+02 5.946149881e+00 5.946149851e+00 1.111964273e+02 1.111964281e+02 2.16 4.639165462e+01 4.639165456e+01 9.346371820e+01 9.346371867e+01 4.786933655e+00 4.786933699e+00 1.040037486e+02 1.040037493e+02 2.18 4.243264534e+01 4.243264531e+01 8.686365711e+01 8.686365754e+01 3.764937555e+00 3.764937544e+00 9.724225128e+01 9.724225196e+01 2.20 3.868525256e+01 3.868525256e+01 8.071217209e+01 8.071217249e+01 2.869280037e+00 2.869280078e+00 9.088046339e+01 9.088046380e+01 2.22 3.514522110e+01 3.514522113e+01 7.498562051e+01 7.498562088e+01 2.088898095e+00 2.088898134e+00 8.489014828e+01 8.489014878e+01 2.24 3.180943366e+01 3.180943371e+01 6.965942686e+01 6.965942721e+01 1.412676096e+00 1.412676047e+00 7.924589694e+01 7.924589732e+01 2.26 2.867465354e+01 2.867465361e+01 6.470732778e+01 6.470732812e+01 8.296046130e-01 8.296046454e-01 7.392534910e+01 7.392534946e+01 2.28 2.573731601e+01 2.573731611e+01 6.010155900e+01 6.010155933e+01 3.289768982e-01 3.289768909e-01 6.890976843e+01 6.890976877e+01 2.30 2.299349860e+01 2.299349871e+01 5.581357832e+01 5.581357850e+01 -9.937369431e-02 -9.937374270e-02 6.418407086e+01 6.418407118e+01 2.32 2.043889201e+01 2.043889214e+01 5.181509433e+01 5.181509468e+01 -4.647998341e-01 -4.647998757e-01 5.973584597e+01 5.973584627e+01 2.34 1.806877348e+01 1.806877359e+01 4.807932178e+01 4.807932195e+01 -7.755605184e-01 -7.755605223e-01 5.555373642e+01 5.555373669e+01 2.36 1.587798555e+01 1.587798570e+01 4.458228149e+01 4.458228148e+01 -1.038601536e+00 -1.038601515e+00 5.162609229e+01 5.162609255e+01 2.38 1.386092161e+01 1.386092177e+01 4.130381935e+01 4.130381982e+01 -1.259498568e+00 -1.259498605e+00 4.794047991e+01 4.794048015e+01 2.40 1.201151845e+01 1.201151862e+01 3.822792665e+01 3.822792681e+01 -1.442664784e+00 -1.442664798e+00 4.448374589e+01 4.448374611e+01 2.42 1.032325740e+01 1.032325752e+01 3.534206818e+01 3.534206832e+01 -1.591832199e+00 -1.591832199e+00 4.124221769e+01 4.124221789e+01 2.44 8.789174194e+00 8.789174321e+00 3.263570213e+01 3.263570227e+01 -1.710623370e+00 -1.710623378e+00 3.820196771e+01 3.820196790e+01 2.46 7.401879097e+00 7.401879266e+00 3.009874846e+01 3.009874858e+01 -1.802880118e+00 -1.802880122e+00 3.534914656e+01 3.534914652e+01 2.48 6.153587404e+00 6.153587529e+00 2.772080081e+01 2.772080105e+01 -1.872585449e+00 -1.872585452e+00 3.267036508e+01 3.267036515e+01 2.50 5.036161155e+00 5.036161276e+00 2.549108907e+01 2.549108917e+01 -1.923612428e+00 -1.923612430e+00 3.015308304e+01 3.015308310e+01 2.52 4.041163310e+00 4.041163426e+00 2.339869000e+01 2.339869009e+01 -1.959562604e+00 -1.959562605e+00 2.778593300e+01 2.778593309e+01 2.54 3.159924568e+00 3.159924679e+00 2.143277887e+01 2.143277911e+01 -1.983676357e+00 -1.983676358e+00 2.555890141e+01 2.555890138e+01 2.56 2.383624302e+00 2.383624406e+00 1.958292873e+01 1.958292880e+01 -1.998752743e+00 -1.998752743e+00 2.346330437e+01 2.346330435e+01 2.58 1.703386745e+00 1.703386841e+00 1.783945141e+01 1.783945146e+01 -2.007074650e+00 -2.007074650e+00 2.149157074e+01 2.149157089e+01 2.60 1.110393786e+00 1.110393844e+00 1.619375173e+01 1.619375179e+01 -2.010351679e+00 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