# 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 = STe3 # 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 2.725869118e+04 nan nan 0.88 2.376240766e+04 nan nan 0.90 2.078204633e+04 nan nan 0.92 1.822482843e+04 nan nan 0.94 1.601855635e+04 2.697880745e+04 nan 0.96 1.410529894e+04 2.376769643e+04 2.827252469e+04 0.98 1.244249255e+04 2.100118640e+04 2.500483970e+04 1.00 1.099783966e+04 1.860440767e+04 2.216491763e+04 1.02 9.742696614e+03 1.652044421e+04 1.968193107e+04 1.04 8.650455891e+03 1.470247047e+04 1.749981129e+04 1.06 7.698006829e+03 1.310902730e+04 1.557780299e+04 1.08 6.865103463e+03 1.170563171e+04 1.388581565e+04 1.10 6.133469057e+03 1.046607899e+04 1.239735834e+04 1.12 5.487829570e+03 9.370726411e+03 1.108784673e+04 1.14 4.916385243e+03 8.403257894e+03 9.935958117e+03 1.16 4.409282477e+03 7.548789280e+03 8.923269840e+03 1.18 3.957779976e+03 6.793518919e+03 8.031871889e+03 1.20 3.554897066e+03 6.124411463e+03 7.244063696e+03 1.22 3.195468898e+03 5.529339426e+03 6.544210776e+03 1.24 2.875332715e+03 4.997441963e+03 5.920009939e+03 1.26 2.590839838e+03 4.519847279e+03 5.362318911e+03 1.28 2.338724795e+03 4.090324420e+03 4.864287735e+03 1.30 2.115949622e+03 3.704666022e+03 4.420056406e+03 1.32 1.919456983e+03 3.359435450e+03 4.023852285e+03 1.34 1.745968845e+03 3.051263737e+03 3.669894825e+03 1.36 1.592064720e+03 2.776710574e+03 3.352496720e+03 1.38 1.454521170e+03 2.532221449e+03 3.066328381e+03 1.40 1.330704567e+03 2.314137973e+03 2.806844677e+03 1.42 1.218749071e+03 2.118827373e+03 2.570549696e+03 1.44 1.117374772e+03 1.942895435e+03 2.354983696e+03 1.46 1.025570972e+03 1.783459599e+03 2.158469393e+03 1.48 9.423987449e+02 1.638294874e+03 1.979726554e+03 1.50 8.669162652e+02 1.505728723e+03 1.817564333e+03 1.52 7.981759895e+02 1.384470193e+03 1.670713971e+03 1.54 7.352732906e+02 1.273512168e+03 1.537803320e+03 1.56 6.774024038e+02 1.172056039e+03 1.417384891e+03 1.58 6.238881284e+02 1.079410306e+03 1.307968989e+03 1.60 5.741985028e+02 9.948771905e+02 1.208078762e+03 1.62 5.279500858e+02 9.177089246e+02 1.116346489e+03 1.64 4.848924886e+02 8.471319412e+02 1.031625584e+03 1.66 4.448709293e+02 7.823968172e+02 9.530660746e+02 1.68 4.077773174e+02 7.228351206e+02 8.801063519e+02 1.70 3.735066128e+02 6.679031705e+02 8.123780918e+02 1.72 3.419393716e+02 6.171902398e+02 7.495948562e+02 1.74 3.129401304e+02 5.703878899e+02 6.914893652e+02 1.76 2.863589927e+02 5.272438035e+02 6.378005779e+02 1.78 2.620348295e+02 4.875207831e+02 5.882784410e+02 1.80 2.398002291e+02 4.509710444e+02 5.426831499e+02 1.82 2.194879736e+02 4.173326500e+02 5.007753402e+02 1.84 2.009379134e+02 3.863392654e+02 4.623053338e+02 1.86 1.840023671e+02 3.577337755e+02 4.270116196e+02 1.88 1.685479702e+02 3.312811944e+02 3.946288556e+02 1.90 1.544539256e+02 3.067767158e+02 3.649003935e+02 1.92 1.416098288e+02 2.840473206e+02 3.375920239e+02 1.94 1.299158467e+02 2.629508409e+02 3.125029784e+02 1.96 1.192831287e+02 2.433760296e+02 2.894688122e+02 1.98 1.096312522e+02 2.252391747e+02 2.683524724e+02 2.00 1.008835247e+02 2.084727002e+02 2.490269537e+02 2.02 9.296389223e+01 1.930114748e+02 2.313603870e+02 2.04 8.579750978e+01 1.787855974e+02 2.152109498e+02 2.06 7.931311247e+01 1.657193235e+02 2.004286804e+02 2.08 7.344487467e+01 1.537317933e+02 1.868600366e+02 2.10 6.813262307e+01 1.427382858e+02 1.743545161e+02 2.12 6.332033730e+01 1.326519683e+02 1.627730375e+02 2.14 5.895431930e+01 1.233860829e+02 1.519968140e+02 2.16 5.498266844e+01 1.148563617e+02 1.419342036e+02 2.18 5.135583488e+01 1.069833273e+02 1.325222771e+02 2.20 4.802706468e+01 9.969412873e+01 1.237212368e+02 2.22 4.495251086e+01 9.292384624e+01 1.155039778e+02 2.24 4.209153630e+01 8.661656435e+01 1.078467419e+02 2.26 3.940770149e+01 8.072637976e+01 1.007246585e+02 2.28 3.687018652e+01 7.521763731e+01 9.411072579e+01 2.30 3.445492895e+01 7.006341158e+01 8.797575632e+01 2.32 3.214504772e+01 6.524246295e+01 8.228847505e+01 2.34 2.993034021e+01 6.073622083e+01 7.701573274e+01 2.36 2.780570395e+01 5.652727473e+01 7.212287814e+01 2.38 2.576887078e+01 5.259921973e+01 6.757433527e+01 2.40 2.381851404e+01 4.893669373e+01 6.333441721e+01 2.42 2.195342938e+01 4.552503785e+01 5.936839083e+01 2.44 2.017242740e+01 4.234963543e+01 5.564375894e+01 2.46 1.847434684e+01 3.939529680e+01 5.213162878e+01 2.48 1.685804631e+01 3.664602969e+01 4.880793336e+01 2.50 1.532239213e+01 3.408517848e+01 4.565419106e+01 2.52 1.386624591e+01 3.169571988e+01 4.265744844e+01 2.54 1.248845297e+01 2.946064150e+01 3.980926849e+01 2.56 1.118783056e+01 2.736341562e+01 3.710403919e+01 2.58 9.963156582e+00 2.538855573e+01 3.453726783e+01 2.60 8.813158602e+00 2.352220988e+01 3.210456129e+01 2.62 7.736503276e+00 2.175270825e+01 2.980135233e+01 2.64 6.731786035e+00 2.007094658e+01 2.762294339e+01 2.66 5.797521497e+00 1.847047470e+01 2.556458295e+01 2.68 4.932134276e+00 1.694720125e+01 2.362154307e+01 2.70 4.133950633e+00 1.549874567e+01 2.178919864e+01 2.72 3.401190761e+00 1.412363937e+01 2.006309474e+01 2.74 2.731962201e+00 1.282067843e+01 1.843898303e+01 2.76 2.124254264e+00 1.158861497e+01 1.691280800e+01 2.78 1.575933757e+00 1.042610586e+01 1.548063425e+01 2.80 1.084742180e+00 9.331724768e+00 1.413852917e+01 2.82 6.482945893e-01 8.303961622e+00 1.288244482e+01 2.84 2.640803308e-01 7.341216613e+00 1.170815370e+01 2.86 -7.053410400e-02 6.441794969e+00 1.061126085e+01 2.88 -3.582999350e-01 5.603903035e+00 9.587262222e+00 2.90 -6.020784122e-01 4.825646722e+00 8.631615884e+00 2.92 -8.048304183e-01 4.105030812e+00 7.739816418e+00 2.94 -9.696031864e-01 3.439961718e+00 6.907481559e+00 2.96 -1.099514006e+00 2.828252524e+00 6.130445746e+00 2.98 -1.197730845e+00 2.267631399e+00 5.404857184e+00 3.00 -1.267449894e+00 1.755753296e+00 4.727266187e+00 3.02 -1.311870112e+00 1.290215708e+00 4.094694820e+00 3.04 -1.334164989e+00 8.685779781e-01 3.504670647e+00 3.06 -1.337451833e+00 4.883854132e-01 2.955212013e+00 3.08 -1.324759072e+00 1.471963212e-01 2.444758202e+00 3.10 -1.298992189e+00 -1.573878016e-01 1.972049809e+00 3.12 -1.262899124e+00 -4.276908949e-01 1.535984350e+00 3.14 -1.219036131e+00 -6.659321424e-01 1.135485694e+00 3.16 -1.169735331e+00 -8.742003977e-01 7.694230341e-01 3.18 -1.117075422e+00 -1.054437544e+00 4.365879856e-01 3.20 -1.062857231e+00 -1.208435482e+00 1.357050640e-01 3.22 -1.008586106e+00 -1.337850579e+00 -1.345555191e-01 3.24 -9.554633521e-01 -1.444236639e+00 -3.755721334e-01 3.26 -9.043890558e-01 -1.529092271e+00 -5.887683726e-01 3.28 -8.559785021e-01 -1.593911834e+00 -7.756090888e-01 3.30 -8.105936569e-01 -1.640224292e+00 -9.375953769e-01 3.32 -7.683894641e-01 -1.669606660e+00 -1.076258416e+00 3.34 -7.293716047e-01 -1.683671111e+00 -1.193152208e+00 3.36 -6.934578894e-01 -1.684039669e+00 -1.289845121e+00 3.38 -6.605307606e-01 -1.672322068e+00 -1.367910243e+00 3.40 -6.304664657e-01 -1.650099971e+00 -1.428914666e+00 3.42 -6.031317836e-01 -1.618913181e+00 -1.474407677e+00 3.44 -5.783539133e-01 -1.580245488e+00 -1.505908011e+00 3.46 -5.558861667e-01 -1.535510005e+00 -1.524890314e+00 3.48 -5.353946751e-01 -1.486034256e+00 -1.532771043e+00 3.50 -5.164732716e-01 -1.433045319e+00 -1.530894077e+00 3.52 -4.986765117e-01 -1.377655470e+00 -1.520516443e+00 3.54 -4.815605538e-01 -1.320848810e+00 -1.502794636e+00 3.56 -4.647254419e-01 -1.263469531e+00 -1.478772163e+00 3.58 -4.478518225e-01 -1.206212577e+00 -1.449369135e+00 3.60 -4.307240716e-01 -1.149617645e+00 -1.415374865e+00 3.62 -4.132334441e-01 -1.094067643e+00 -1.377444677e+00 3.64 -3.953605104e-01 -1.039792822e+00 -1.336102252e+00 3.66 -3.771445174e-01 -9.868818612e-01 -1.291748887e+00 3.68 -3.586531478e-01 -9.353009693e-01 -1.244680786e+00 3.70 -3.399633483e-01 -8.849215275e-01 -1.195114877e+00 3.72 -3.211539199e-01 -8.355556824e-01 -1.143222342e+00 3.74 -3.023038947e-01 -7.869975912e-01 -1.089167111e+00 3.76 -2.834922073e-01 -7.390658073e-01 -1.033144114e+00 3.78 -2.647974478e-01 -6.916401661e-01 -9.754099814e-01 3.80 -2.462975743e-01 -6.446856598e-01 -9.162984799e-01 3.82 -2.280695807e-01 -5.982576531e-01 -8.562160627e-01 3.84 -2.101891162e-01 -5.524881675e-01 -7.956198734e-01 3.86 -1.927300549e-01 -5.075600882e-01 -7.349883676e-01 3.88 -1.757640135e-01 -4.636802904e-01 -6.747969610e-01 3.90 -1.593598140e-01 -4.210599661e-01 -6.155043363e-01 3.92 -1.435828933e-01 -3.799036367e-01 -5.575461284e-01 3.94 -1.284946587e-01 -3.404039376e-01 -5.013309012e-01 3.96 -1.141517920e-01 -3.027388619e-01 -4.472363845e-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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