# 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 = HgTe3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 2.766817182e+04 nan nan 0.88 2.410428646e+04 nan nan 0.90 2.107291935e+04 nan nan 0.92 1.847844809e+04 nan nan 0.94 1.624327706e+04 2.739868979e+04 nan 0.96 1.430858375e+04 2.413860824e+04 2.863583595e+04 0.98 1.262986573e+04 2.132860669e+04 2.532824072e+04 1.00 1.117302012e+04 1.889114049e+04 2.246190013e+04 1.02 9.909644221e+03 1.676674708e+04 1.996577692e+04 1.04 8.811768490e+03 1.491274402e+04 1.778115261e+04 1.06 7.853712622e+03 1.329429308e+04 1.585818204e+04 1.08 7.014767546e+03 1.187943227e+04 1.415957321e+04 1.10 6.277583908e+03 1.063760870e+04 1.265914752e+04 1.12 5.626741567e+03 9.541410479e+03 1.133477934e+04 1.14 5.049112539e+03 8.570057809e+03 1.016593971e+04 1.16 4.534102799e+03 7.708775717e+03 9.133775304e+03 1.18 4.073623789e+03 6.945389533e+03 8.220947050e+03 1.20 3.661470813e+03 6.268400706e+03 7.411699838e+03 1.22 3.292746849e+03 5.666535534e+03 6.692350034e+03 1.24 2.963198166e+03 5.128759465e+03 6.051444445e+03 1.26 2.668993612e+03 4.645043248e+03 5.479126503e+03 1.28 2.406947965e+03 4.207749725e+03 4.967143236e+03 1.30 2.174456690e+03 3.812119912e+03 4.509084372e+03 1.32 1.969040803e+03 3.455184828e+03 4.099726168e+03 1.34 1.787974627e+03 3.134486279e+03 3.734195371e+03 1.36 1.628204887e+03 2.847632352e+03 3.407653549e+03 1.38 1.486499826e+03 2.592067570e+03 3.115299703e+03 1.40 1.359758880e+03 2.364892818e+03 2.852513835e+03 1.42 1.245414880e+03 2.162893860e+03 2.614990474e+03 1.44 1.141692489e+03 1.982718738e+03 2.399008326e+03 1.46 1.047461492e+03 1.821118852e+03 2.201854116e+03 1.48 9.618445616e+02 1.675176260e+03 2.021869755e+03 1.50 8.839969610e+02 1.542454291e+03 1.857913617e+03 1.52 8.130805360e+02 1.421070529e+03 1.708877238e+03 1.54 7.483061619e+02 1.309691328e+03 1.573584975e+03 1.56 6.889772240e+02 1.207420536e+03 1.450808567e+03 1.58 6.344998845e+02 1.113573871e+03 1.339276526e+03 1.60 5.843670769e+02 1.027484918e+03 1.237695714e+03 1.62 5.381373668e+02 9.484483276e+02 1.144815328e+03 1.64 4.954154408e+02 8.757433120e+02 1.059514891e+03 1.66 4.558556349e+02 8.086808540e+02 9.808635037e+02 1.68 4.191904998e+02 7.466553309e+02 9.081138065e+02 1.70 3.852378545e+02 6.891833421e+02 8.406555282e+02 1.72 3.538625254e+02 6.359111593e+02 7.779960869e+02 1.74 3.249318654e+02 5.865877061e+02 7.197633116e+02 1.76 2.983015496e+02 5.410216870e+02 6.656736373e+02 1.78 2.738176672e+02 4.990397603e+02 6.154842442e+02 1.80 2.513220746e+02 4.604571279e+02 5.689700361e+02 1.82 2.306593299e+02 4.250689551e+02 5.259120844e+02 1.84 2.116840227e+02 3.926540777e+02 4.860876087e+02 1.86 1.942663874e+02 3.629824272e+02 4.492690458e+02 1.88 1.782938907e+02 3.358237666e+02 4.152319467e+02 1.90 1.636685078e+02 3.109556161e+02 3.837659423e+02 1.92 1.503028329e+02 2.881678948e+02 3.546851030e+02 1.94 1.381181385e+02 2.672636519e+02 3.278344312e+02 1.96 1.270429124e+02 2.480590346e+02 3.030891164e+02 1.98 1.170092339e+02 2.303874866e+02 2.803449525e+02 2.00 1.079476884e+02 2.141083594e+02 2.595032930e+02 2.02 9.978378898e+01 1.991113912e+02 2.404588332e+02 2.04 9.243756993e+01 1.853092131e+02 2.230950419e+02 2.06 8.582538180e+01 1.726222648e+02 2.072842953e+02 2.08 7.986293928e+01 1.609687679e+02 1.928895943e+02 2.10 7.446928038e+01 1.502632112e+02 1.797675607e+02 2.12 6.957083511e+01 1.404179571e+02 1.677729926e+02 2.14 6.510408704e+01 1.313454922e+02 1.567650527e+02 2.16 6.101537412e+01 1.229609531e+02 1.466146617e+02 2.18 5.725812455e+01 1.151845875e+02 1.372118367e+02 2.20 5.378992027e+01 1.079438023e+02 1.284708427e+02 2.22 5.057096308e+01 1.011747193e+02 1.203307805e+02 2.24 4.756361340e+01 9.482352480e+01 1.127504869e+02 2.26 4.473299255e+01 8.884773617e+01 1.056995384e+02 2.28 4.204853908e+01 8.321658680e+01 9.914995529e+01 2.30 3.948570936e+01 7.790943103e+01 9.307225604e+01 2.32 3.702701745e+01 7.291228364e+01 8.743480255e+01 2.34 3.466185467e+01 6.821404911e+01 8.220397768e+01 2.36 3.238493673e+01 6.380407374e+01 7.734455110e+01 2.38 3.019396813e+01 5.967115993e+01 7.282025666e+01 2.40 2.808768056e+01 5.580320993e+01 6.859462124e+01 2.42 2.606496984e+01 5.218708926e+01 6.463206166e+01 2.44 2.412477419e+01 4.880861305e+01 6.089921416e+01 2.46 2.226608585e+01 4.565259673e+01 5.736637135e+01 2.48 2.048794298e+01 4.270296602e+01 5.400878912e+01 2.50 1.878941767e+01 3.994294186e+01 5.080752632e+01 2.52 1.716960390e+01 3.735531793e+01 4.774946093e+01 2.54 1.562760583e+01 3.492284324e+01 4.482632025e+01 2.56 1.416252607e+01 3.262871246e+01 4.203298424e+01 2.58 1.277345421e+01 3.045714764e+01 3.936576034e+01 2.60 1.145945539e+01 2.839402472e+01 3.682133479e+01 2.62 1.021955906e+01 2.642745925e+01 3.439647755e+01 2.64 9.052747870e+00 2.454822733e+01 3.208805418e+01 2.66 7.957946792e+00 2.274988320e+01 2.989303942e+01 2.68 6.934012408e+00 2.102847592e+01 2.780849164e+01 2.70 5.979722557e+00 1.938189184e+01 2.583149482e+01 2.72 5.093766292e+00 1.780902805e+01 2.395907810e+01 2.74 4.274734338e+00 1.630911198e+01 2.218813413e+01 2.76 3.521110086e+00 1.488136822e+01 2.051535994e+01 2.78 2.831261288e+00 1.352495530e+01 1.893723137e+01 2.80 2.203432587e+00 1.223897328e+01 1.745000288e+01 2.82 1.635739048e+00 1.102245986e+01 1.604972038e+01 2.84 1.126160888e+00 9.874380502e+00 1.473224349e+01 2.86 6.725395943e-01 8.793618407e+00 1.349327928e+01 2.88 2.725756737e-01 7.778964976e+00 1.232842897e+01 2.90 -7.617173803e-02 6.829110974e+00 1.123324938e+01 2.92 -3.762831440e-01 5.942638283e+00 1.020332849e+01 2.94 -6.304745734e-01 5.118012920e+00 9.234374746e+00 2.96 -8.415908246e-01 4.353579313e+00 8.322315923e+00 2.98 -1.012595812e+00 3.647556286e+00 7.463401929e+00 3.00 -1.146559781e+00 2.998035059e+00 6.654300880e+00 3.02 -1.246643203e+00 2.402979802e+00 5.892175657e+00 3.04 -1.316077188e+00 1.860231081e+00 5.174724569e+00 3.06 -1.358140363e+00 1.367513017e+00 4.500171427e+00 3.08 -1.376132212e+00 9.224443755e-01 3.867196755e+00 3.10 -1.373343035e+00 5.225543695e-01 3.274815425e+00 3.12 -1.353020779e+00 1.653035437e-01 2.722225441e+00 3.14 -1.318335170e+00 -1.518899715e-01 2.208668026e+00 3.16 -1.272339775e+00 -4.316189176e-01 1.733337102e+00 3.18 -1.217932746e+00 -6.764507275e-01 1.295348739e+00 3.20 -1.157817264e+00 -8.888882246e-01 8.937461887e-01 3.22 -1.094462846e+00 -1.071329899e+00 5.275084469e-01 3.24 -1.030068877e+00 -1.226033924e+00 1.955518810e-01 3.26 -9.665319506e-01 -1.355091544e+00 -1.032707601e-01 3.28 -9.054187911e-01 -1.460416400e+00 -3.701710272e-01 3.30 -8.479467911e-01 -1.543755719e+00 -6.064246634e-01 3.32 -7.949745009e-01 -1.606725803e+00 -8.133705889e-01 3.34 -7.470047159e-01 -1.650867030e+00 -9.924088986e-01 3.36 -7.042029894e-01 -1.677703790e+00 -1.144997751e+00 3.38 -6.664341091e-01 -1.688787984e+00 -1.272649052e+00 3.40 -6.333177063e-01 -1.685709589e+00 -1.376922870e+00 3.42 -6.043009577e-01 -1.670077262e+00 -1.459420484e+00 3.44 -5.787408464e-01 -1.643489947e+00 -1.521776008e+00 3.46 -5.559817423e-01 -1.607515349e+00 -1.565646576e+00 3.48 -5.354101896e-01 -1.563674192e+00 -1.592701064e+00 3.50 -5.164746024e-01 -1.513425390e+00 -1.604607404e+00 3.52 -4.986765520e-01 -1.458150994e+00 -1.603018551e+00 3.54 -4.815605539e-01 -1.399141182e+00 -1.589557274e+00 3.56 -4.647254419e-01 -1.337579681e+00 -1.565799942e+00 3.58 -4.478518225e-01 -1.274530125e+00 -1.533259616e+00 3.60 -4.307240716e-01 -1.210923930e+00 -1.493368810e+00 3.62 -4.132334441e-01 -1.147550375e+00 -1.447462415e+00 3.64 -3.953605104e-01 -1.085049651e+00 -1.396761412e+00 3.66 -3.771445174e-01 -1.023909779e+00 -1.342358160e+00 3.68 -3.586531478e-01 -9.644683212e-01 -1.285204268e+00 3.70 -3.399633483e-01 -9.069198388e-01 -1.226102255e+00 3.72 -3.211539199e-01 -8.513298948e-01 -1.165702475e+00 3.74 -3.023038947e-01 -7.976560566e-01 -1.104506955e+00 3.76 -2.834922073e-01 -7.457756928e-01 -1.042881767e+00 3.78 -2.647974478e-01 -6.955193330e-01 -9.810792200e-01 3.80 -2.462975743e-01 -6.467070199e-01 -9.192700854e-01 3.82 -2.280695807e-01 -5.991836711e-01 -8.575841348e-01 3.84 -2.101891162e-01 -5.528484660e-01 -7.961543505e-01 3.86 -1.927300549e-01 -5.076733017e-01 -7.351568744e-01 3.88 -1.757640135e-01 -4.637068951e-01 -6.748366649e-01 3.90 -1.593598140e-01 -4.210641054e-01 -6.155105262e-01 3.92 -1.435828933e-01 -3.799039848e-01 -5.575466497e-01 3.94 -1.284946587e-01 -3.404039486e-01 -5.013309177e-01 3.96 -1.141517920e-01 -3.027388619e-01 -4.472363846e-01 3.98 -1.006055060e-01 -2.670695617e-01 -3.956057174e-01 4.00 -8.790076130e-02 -2.335381545e-01 -3.467437442e-01 4.02 -7.607545313e-02 -2.022654962e-01 -3.009134313e-01 4.04 -6.515958303e-02 -1.733489594e-01 -2.583324829e-01 4.06 -5.517443582e-02 -1.468602741e-01 -2.191702478e-01 4.08 -4.613178812e-02 -1.228435009e-01 -1.835450229e-01 4.10 -3.803318296e-02 -1.013132254e-01 -1.515218802e-01 4.12 -3.086931334e-02 -8.225308580e-02 -1.231111609e-01 4.14 -2.461956724e-02 -6.561476425e-02 -9.826780926e-02 4.16 -1.925179647e-02 -5.131760050e-02 -7.689174161e-02 4.18 -1.472238019e-02 -3.924900536e-02 -5.882947304e-02 4.20 -1.097666028e-02 -2.926586754e-02 -4.387724187e-02 4.22 -7.949826305e-03 -2.119714933e-02 -3.178587563e-02 4.24 -5.568319708e-03 -1.484784575e-02 -2.226761555e-02 4.26 -3.751804775e-03 -1.000442581e-02 -1.500504264e-02 4.28 -2.415713912e-03 -6.441770378e-03 -9.662105342e-03 4.30 -1.474310973e-03 -3.931455481e-03 -5.897016381e-03 4.32 -8.441283331e-04 -2.250998364e-03 -3.376454132e-03 4.34 -4.475250910e-04 -1.193397965e-03 -1.790087554e-03 4.36 -2.160012144e-04 -5.760028450e-04 -8.640026444e-04 4.38 -9.281710387e-05 -2.475122255e-04 -3.712681261e-04 4.40 -3.445811386e-05 -9.188829890e-05 -1.378324288e-04 4.42 -1.060433438e-05 -2.827822473e-05 -4.241733595e-05 4.44 -2.551263101e-06 -6.803368261e-06 -1.020505235e-05 4.46 -4.403737808e-07 -1.174330082e-06 -1.761495123e-06 4.48 -4.783788605e-08 -1.275676961e-07 -1.913515442e-07 4.50 -2.649752565e-09 -7.066006839e-09 -1.059901026e-08 4.52 -5.217142943e-11 -1.391238118e-10 -2.086857177e-10 4.54 -1.860005514e-13 -4.960014705e-13 -7.440022058e-13 4.56 -2.890825636e-17 -7.708868364e-17 -1.156330255e-16 4.58 -5.273595877e-24 -1.406292234e-23 -2.109438351e-23 4.60 -3.617002235e-39 -9.645339294e-39 -1.446800894e-38 4.62 -7.033445482e-105 -1.875585462e-104 -2.813378193e-104 4.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 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