# 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 = CdTe # 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 2.445888383e+04 2.445888436e+04 nan nan 0.76 nan nan nan nan 2.084058820e+04 2.084058848e+04 nan nan 0.78 nan nan nan nan 1.781017758e+04 1.781017797e+04 nan nan 0.80 nan nan nan nan 1.526397027e+04 1.526397073e+04 nan nan 0.82 nan nan nan nan 1.312372472e+04 1.312372491e+04 nan nan 0.84 nan nan nan nan 1.132770698e+04 1.132770714e+04 nan nan 0.86 2.321578893e+04 2.321578865e+04 nan nan 9.819373275e+03 9.819373500e+03 nan nan 0.88 2.022675273e+04 2.022675256e+04 nan nan 8.546186246e+03 8.546186402e+03 nan nan 0.90 1.768290641e+04 1.768290617e+04 nan nan 7.462550994e+03 7.462551132e+03 nan nan 0.92 1.551033912e+04 1.551033890e+04 nan nan 6.534403501e+03 6.534403624e+03 nan nan 0.94 1.364507583e+04 1.364507572e+04 2.306605235e+04 2.306605304e+04 5.738007140e+03 5.738007249e+03 2.545894123e+04 2.545894202e+04 0.96 1.203036328e+04 1.203036310e+04 2.032156922e+04 2.032156984e+04 5.052079562e+03 5.052079659e+03 2.241051214e+04 2.241051285e+04 0.98 1.061800278e+04 1.061800269e+04 1.793595765e+04 1.793595821e+04 4.456248178e+03 4.456248265e+03 1.978199448e+04 1.978199499e+04 1.00 9.375286301e+03 9.375286183e+03 1.585332249e+04 1.585332300e+04 3.934599735e+03 3.934599812e+03 1.751250062e+04 1.751250108e+04 1.02 8.282760453e+03 8.282760343e+03 1.403369722e+04 1.403369768e+04 3.476379514e+03 3.476379560e+03 1.554878348e+04 1.554878404e+04 1.04 7.326252169e+03 7.326252067e+03 1.244407495e+04 1.244407537e+04 3.073883097e+03 3.073883137e+03 1.384370207e+04 1.384370246e+04 1.06 6.493457203e+03 6.493457109e+03 1.105552591e+04 1.105552629e+04 2.720874118e+03 2.720874154e+03 1.235349291e+04 1.235349327e+04 1.08 5.770958828e+03 5.770958753e+03 9.844221260e+03 9.844221606e+03 2.412239875e+03 2.412239908e+03 1.104048471e+04 1.104048503e+04 1.10 5.143852359e+03 5.143852277e+03 8.790112928e+03 8.790113244e+03 2.143626996e+03 2.143627026e+03 9.877836231e+03 9.877836529e+03 1.12 4.597640871e+03 4.597640805e+03 7.873286134e+03 7.873286424e+03 1.910434488e+03 1.910434515e+03 8.847881599e+03 8.847881953e+03 1.14 4.120015263e+03 4.120015192e+03 7.072814518e+03 7.072814785e+03 1.707409764e+03 1.707409788e+03 7.936577907e+03 7.936578158e+03 1.16 3.700861091e+03 3.700861024e+03 6.368152204e+03 6.368152464e+03 1.529110099e+03 1.529110142e+03 7.130328776e+03 7.130329136e+03 1.18 3.331557839e+03 3.331557785e+03 5.741973169e+03 5.741973294e+03 1.370923656e+03 1.370923693e+03 6.415916862e+03 6.415917074e+03 1.20 3.004950374e+03 3.004950324e+03 5.182640718e+03 5.182640834e+03 1.229935468e+03 1.229935477e+03 5.781318105e+03 5.781318406e+03 1.22 2.715401150e+03 2.715401103e+03 4.683188788e+03 4.683188991e+03 1.104634941e+03 1.104634950e+03 5.216296368e+03 5.216296549e+03 1.24 2.458805037e+03 2.458804993e+03 4.237923380e+03 4.237923480e+03 9.938451257e+02 9.938451397e+02 4.712604954e+03 4.712605216e+03 1.26 2.231780460e+03 2.231780419e+03 3.841074515e+03 3.841074763e+03 8.961831797e+02 8.961831871e+02 4.263122020e+03 4.263122183e+03 1.28 2.030693631e+03 2.030693592e+03 3.486827040e+03 3.486827128e+03 8.100157717e+02 8.100157782e+02 3.861147502e+03 3.861147534e+03 1.30 1.851477599e+03 1.851477563e+03 3.169305503e+03 3.169305583e+03 7.335620635e+02 7.335620709e+02 3.500712869e+03 3.500712970e+03 1.32 1.689948615e+03 1.689948581e+03 2.882803005e+03 2.882803141e+03 6.651024155e+02 6.651024222e+02 3.177060573e+03 3.177060700e+03 1.34 1.542461358e+03 1.542461331e+03 2.622597495e+03 2.622597565e+03 6.032591103e+02 6.032591164e+02 2.886549765e+03 2.886549912e+03 1.36 1.406551755e+03 1.406551730e+03 2.385686088e+03 2.385686203e+03 5.471883944e+02 5.471883999e+02 2.626196973e+03 2.626197027e+03 1.38 1.280973176e+03 1.280973153e+03 2.170527375e+03 2.170527481e+03 4.964789881e+02 4.964789931e+02 2.393303163e+03 2.393303288e+03 1.40 1.165127472e+03 1.165127450e+03 1.976033157e+03 1.976033213e+03 4.508548065e+02 4.508548111e+02 2.185178112e+03 2.185178138e+03 1.42 1.058595168e+03 1.058595147e+03 1.800993212e+03 1.800993339e+03 4.100074638e+02 4.100074680e+02 1.999068844e+03 1.999068933e+03 1.44 9.609415359e+02 9.609415166e+02 1.644012309e+03 1.644012364e+03 3.735689060e+02 3.735689112e+02 1.832223820e+03 1.832223900e+03 1.46 8.716670265e+02 8.716670053e+02 1.503551204e+03 1.503551192e+03 3.411128929e+02 3.411128937e+02 1.681983282e+03 1.681983339e+03 1.48 7.902221748e+02 7.902221550e+02 1.377980298e+03 1.377980346e+03 3.121652243e+02 3.121652209e+02 1.545941307e+03 1.545941366e+03 1.50 7.160428507e+02 7.160428350e+02 1.265624708e+03 1.265624753e+03 2.862252691e+02 2.862252760e+02 1.422102799e+03 1.422102868e+03 1.52 6.485968470e+02 6.485968323e+02 1.164793222e+03 1.164793264e+03 2.627992663e+02 2.627992700e+02 1.308878818e+03 1.308878869e+03 1.54 5.874285624e+02 5.874285487e+02 1.073816857e+03 1.073816850e+03 2.414384045e+02 2.414384066e+02 1.205009136e+03 1.205009171e+03 1.56 5.321779517e+02 5.321779389e+02 9.911169408e+02 9.911169776e+02 2.217668390e+02 2.217668347e+02 1.109545847e+03 1.109545892e+03 1.58 4.825548653e+02 4.825548532e+02 9.152843238e+02 9.152843386e+02 2.034898758e+02 2.034898779e+02 1.021785940e+03 1.021785982e+03 1.60 4.382830610e+02 4.382830497e+02 8.451649221e+02 8.451649884e+02 1.863953061e+02 1.863953080e+02 9.411441665e+02 9.411442153e+02 1.62 3.990543628e+02 3.990543521e+02 7.799295432e+02 7.799295565e+02 1.703568632e+02 1.703568650e+02 8.670973498e+02 8.670973954e+02 1.64 3.645100674e+02 3.645100574e+02 7.190360327e+02 7.190360614e+02 1.553160944e+02 1.553160960e+02 7.991771159e+02 7.991771582e+02 1.66 3.342370873e+02 3.342370810e+02 6.621076798e+02 6.621076760e+02 1.412442319e+02 1.412442334e+02 7.369413593e+02 7.369413912e+02 1.68 3.077688552e+02 3.077688414e+02 6.088687843e+02 6.088688095e+02 1.281191176e+02 1.281191190e+02 6.799362736e+02 6.799363106e+02 1.70 2.845912263e+02 2.845912132e+02 5.591369203e+02 5.591369309e+02 1.159187095e+02 1.159187108e+02 6.276845377e+02 6.276845658e+02 1.72 2.641571141e+02 2.641571031e+02 5.127988306e+02 5.127988528e+02 1.046181809e+02 1.046181822e+02 5.797046085e+02 5.797046358e+02 1.74 2.459138609e+02 2.459138491e+02 4.697677883e+02 4.697678108e+02 9.418877529e+01 9.418877580e+01 5.355443931e+02 5.355444021e+02 1.76 2.293450698e+02 2.293450649e+02 4.299518273e+02 4.299518483e+02 8.459771936e+01 8.459771840e+01 4.948087563e+02 4.948087753e+02 1.78 2.140210785e+02 2.140210749e+02 3.932448007e+02 3.932448112e+02 7.580854837e+01 7.580854824e+01 4.571622230e+02 4.571622408e+02 1.80 1.996401770e+02 1.996401656e+02 3.595272031e+02 3.595272130e+02 6.778180804e+01 6.778180721e+01 4.223071485e+02 4.223071652e+02 1.82 1.860355264e+02 1.860355178e+02 3.286690675e+02 3.286690846e+02 6.047613030e+01 6.047613174e+01 3.899677080e+02 3.899677195e+02 1.84 1.731374680e+02 1.731374629e+02 3.005338450e+02 3.005338610e+02 5.384961587e+01 5.384961515e+01 3.598995839e+02 3.598996061e+02 1.86 1.609180236e+02 1.609180188e+02 2.749826076e+02 2.749826158e+02 4.786119422e+01 4.786119356e+01 3.319093532e+02 3.319093670e+02 1.88 1.493584952e+02 1.493584906e+02 2.518772593e+02 2.518772671e+02 4.247149302e+01 4.247149351e+01 3.058628652e+02 3.058628781e+02 1.90 1.384429125e+02 1.384429082e+02 2.310809369e+02 2.310809501e+02 3.764259356e+01 3.764259401e+01 2.816739306e+02 2.816739458e+02 1.92 1.281576190e+02 1.281576149e+02 2.124543714e+02 2.124543838e+02 3.333651995e+01 3.333652037e+01 2.592803019e+02 2.592803106e+02 1.94 1.184902445e+02 1.184902406e+02 1.958493209e+02 1.958493274e+02 2.951326721e+01 2.951326761e+01 2.386243390e+02 2.386243470e+02 1.96 1.094280718e+02 1.094280681e+02 1.811026019e+02 1.811026081e+02 2.612971087e+01 2.612971124e+01 2.196443769e+02 2.196443903e+02 1.98 1.009566436e+02 1.009566400e+02 1.680335656e+02 1.680335714e+02 2.313982173e+01 2.313982208e+01 2.022716512e+02 2.022716566e+02 2.00 9.305910398e+01 9.305910132e+01 1.564452766e+02 1.564452866e+02 2.049565081e+01 2.049565113e+01 1.864295355e+02 1.864295427e+02 2.02 8.571600841e+01 8.571600589e+01 1.461290773e+02 1.461290835e+02 1.814887239e+01 1.814887257e+01 1.720339458e+02 1.720339506e+02 2.04 7.890529330e+01 7.890529091e+01 1.368728412e+02 1.368728470e+02 1.605295952e+01 1.605295968e+01 1.589941259e+02 1.589941322e+02 2.06 7.260238396e+01 7.260238112e+01 1.284733870e+02 1.284733926e+02 1.416591849e+01 1.416591865e+01 1.472137612e+02 1.472137655e+02 2.08 6.678046325e+01 6.678046056e+01 1.207518543e+02 1.207518597e+02 1.245313725e+01 1.245313739e+01 1.365922212e+02 1.365922268e+02 2.10 6.141092233e+01 6.141092028e+01 1.135680748e+02 1.135680799e+02 1.088938668e+01 1.088938681e+01 1.270258060e+02 1.270258113e+02 2.12 5.646396820e+01 5.646396625e+01 1.068272284e+02 1.068272333e+02 9.458719442e+00 9.458719563e+00 1.184087932e+02 1.184087984e+02 2.14 5.190930769e+01 5.190930584e+01 1.004735033e+02 1.004735079e+02 8.151722100e+00 8.151722211e+00 1.106344159e+02 1.106344221e+02 2.16 4.771675581e+01 4.771675406e+01 9.447416043e+01 9.447416485e+01 6.961577301e+00 6.961577153e+00 1.035962317e+02 1.035962375e+02 2.18 4.385656591e+01 4.385656424e+01 8.880592681e+01 8.880593102e+01 5.881595729e+00 5.881595763e+00 9.719039681e+01 9.719040238e+01 2.20 4.029936392e+01 4.029936234e+01 8.344971312e+01 8.344971712e+01 4.904792358e+00 4.904792239e+00 9.131883005e+01 9.131883336e+01 2.22 3.701584848e+01 3.701584698e+01 7.838887959e+01 7.838888339e+01 4.024043718e+00 4.024043612e+00 8.589291806e+01 8.589292217e+01 2.24 3.397677998e+01 3.397677855e+01 7.360785676e+01 7.360786036e+01 3.232229918e+00 3.232230049e+00 8.083763074e+01 8.083763382e+01 2.26 3.115378188e+01 3.115378052e+01 6.909150901e+01 6.909151241e+01 2.522397192e+00 2.522397110e+00 7.609532042e+01 7.609532335e+01 2.28 2.852090014e+01 2.852089886e+01 6.482535097e+01 6.482535420e+01 1.887940016e+00 1.887940034e+00 7.162718103e+01 7.162718382e+01 2.30 2.605634370e+01 2.605634249e+01 6.079605743e+01 6.079605909e+01 1.322772930e+00 1.322773046e+00 6.741025733e+01 6.741025998e+01 2.32 2.374374842e+01 2.374374727e+01 5.699185542e+01 5.699185867e+01 8.214363413e-01 8.214364390e-01 6.343071682e+01 6.343071934e+01 2.34 2.157233570e+01 2.157233489e+01 5.340262791e+01 5.340262941e+01 3.790840576e-01 3.790840667e-01 5.967735362e+01 5.967735602e+01 2.36 1.953565398e+01 1.953565297e+01 5.001959382e+01 5.001959365e+01 -8.672241846e-03 -8.672289930e-03 5.613858380e+01 5.613858608e+01 2.38 1.762943699e+01 1.762943605e+01 4.683465501e+01 4.683465911e+01 -3.460135252e-01 -3.460134385e-01 5.280201256e+01 5.280201474e+01 2.40 1.584985216e+01 1.584985128e+01 4.383966935e+01 4.383967062e+01 -6.371356113e-01 -6.371355786e-01 4.965457985e+01 4.965458192e+01 2.42 1.419284639e+01 1.419284577e+01 4.102593184e+01 4.102593305e+01 -8.863342273e-01 -8.863342280e-01 4.668279284e+01 4.668279481e+01 2.44 1.265409353e+01 1.265409296e+01 3.838402637e+01 3.838402752e+01 -1.097966547e+00 -1.097966528e+00 4.387304967e+01 4.387305154e+01 2.46 1.122900612e+01 1.122900543e+01 3.590383187e+01 3.590383296e+01 -1.276386448e+00 -1.276386439e+00 4.121205422e+01 4.121205358e+01 2.48 9.912743643e+00 9.912743166e+00 3.357459542e+01 3.357459756e+01 -1.425889856e+00 -1.425889850e+00 3.868729019e+01 3.868729083e+01 2.50 8.700231146e+00 8.700230711e+00 3.138505641e+01 3.138505739e+01 -1.550656165e+00 -1.550656161e+00 3.628752253e+01 3.628752313e+01 2.52 7.586189557e+00 7.586189162e+00 2.932362525e+01 2.932362619e+01 -1.654678230e+00 -1.654678228e+00 3.400320314e+01 3.400320427e+01 2.54 6.565183132e+00 6.565182776e+00 2.737864464e+01 2.737864738e+01 -1.741679449e+00 -1.741679447e+00 3.182670316e+01 3.182670265e+01 2.56 5.631684443e+00 5.631684123e+00 2.553872260e+01 2.553872346e+01 -1.815019361e+00 -1.815019360e+00 2.975224820e+01 2.975224788e+01 2.58 4.780158025e+00 4.780157740e+00 2.379311893e+01 2.379311976e+01 -1.877593734e+00 -1.877593734e+00 2.777556085e+01 2.777556281e+01 2.60 4.005160151e+00 4.005159983e+00 2.213218194e+01 2.213218296e+01 -1.931741980e+00 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