# 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 = S3Zn # 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 3.304759265e+04 nan nan 0.82 2.851546625e+04 nan nan 0.84 2.468854010e+04 nan nan 0.86 2.143030515e+04 3.612916212e+04 nan 0.88 1.864463444e+04 3.148491882e+04 3.740264688e+04 0.90 1.626246182e+04 2.752246128e+04 3.272034035e+04 0.92 1.422737385e+04 2.411688851e+04 2.869486304e+04 0.94 1.248499000e+04 2.117924624e+04 2.521474116e+04 0.96 1.098624136e+04 1.864140508e+04 2.219275308e+04 0.98 9.691116240e+03 1.644745452e+04 1.956388815e+04 1.00 8.566794056e+03 1.454643779e+04 1.727830785e+04 1.02 7.586751527e+03 1.289299689e+04 1.529318978e+04 1.04 6.728657834e+03 1.145144555e+04 1.356989953e+04 1.06 5.973481664e+03 1.019398147e+04 1.207120863e+04 1.08 5.306760024e+03 9.095755737e+03 1.076189347e+04 1.10 4.718101732e+03 8.133096470e+03 9.612675500e+03 1.12 4.198891064e+03 7.283368898e+03 8.601122979e+03 1.14 3.741436091e+03 6.527020539e+03 7.709027484e+03 1.16 3.339470143e+03 5.850545408e+03 6.921391164e+03 1.18 2.987897545e+03 5.245908837e+03 6.225761157e+03 1.20 2.681673675e+03 4.707513054e+03 5.611193268e+03 1.22 2.415121864e+03 4.230413087e+03 5.067466325e+03 1.24 2.182113465e+03 3.809533779e+03 4.584905694e+03 1.26 1.976727598e+03 3.439112820e+03 4.154843258e+03 1.28 1.794084678e+03 3.112815510e+03 3.769716986e+03 1.30 1.630763121e+03 2.824300071e+03 3.423170132e+03 1.32 1.484406152e+03 2.567822367e+03 3.110599524e+03 1.34 1.353041393e+03 2.338490202e+03 2.829025065e+03 1.36 1.234720657e+03 2.132224578e+03 2.576074744e+03 1.38 1.127555370e+03 1.945867840e+03 2.349292308e+03 1.40 1.029903550e+03 1.777246280e+03 2.146053909e+03 1.42 9.404762369e+02 1.624833157e+03 1.963593487e+03 1.44 8.583258658e+02 1.487204750e+03 1.799061531e+03 1.46 7.827755630e+02 1.362790868e+03 1.649748092e+03 1.48 7.132972947e+02 1.249925710e+03 1.513401510e+03 1.50 6.494371364e+02 1.146996216e+03 1.388398553e+03 1.52 5.908215125e+02 1.052616621e+03 1.273600569e+03 1.54 5.371516756e+02 9.657488057e+02 1.168086215e+03 1.56 4.881563531e+02 8.856938142e+02 1.071060572e+03 1.58 4.435432451e+02 8.119841318e+02 9.818665662e+02 1.60 4.029865797e+02 7.442530160e+02 8.999636469e+02 1.62 3.661389701e+02 6.821328494e+02 8.248794418e+02 1.64 3.326524971e+02 6.252267997e+02 7.561588723e+02 1.66 3.022031276e+02 5.731235502e+02 6.933249389e+02 1.68 2.745091211e+02 5.254215475e+02 6.358756958e+02 1.70 2.493333936e+02 4.817513933e+02 5.833097861e+02 1.72 2.264726843e+02 4.417856381e+02 5.351621737e+02 1.74 2.057506321e+02 4.052321107e+02 4.910390131e+02 1.76 1.870180257e+02 3.718228601e+02 4.506360203e+02 1.78 1.701464250e+02 3.413114589e+02 4.137232573e+02 1.80 1.550128101e+02 3.134760832e+02 3.801000498e+02 1.82 1.414873210e+02 2.881215589e+02 3.495551743e+02 1.84 1.294310046e+02 2.650732243e+02 3.218545760e+02 1.86 1.186987480e+02 2.441618285e+02 2.967438047e+02 1.88 1.091439690e+02 2.252100140e+02 2.739550946e+02 1.90 1.006244005e+02 2.080294239e+02 2.532184156e+02 1.92 9.300787001e+01 1.924256332e+02 2.342763478e+02 1.94 8.617615145e+01 1.782057220e+02 2.169006812e+02 1.96 8.002495000e+01 1.651863056e+02 2.009060343e+02 1.98 7.445989252e+01 1.532003693e+02 1.861543606e+02 2.00 6.939138218e+01 1.421023932e+02 1.725475448e+02 2.02 6.473246567e+01 1.317733104e+02 1.600131123e+02 2.04 6.040169530e+01 1.221255889e+02 1.484908988e+02 2.06 5.632914706e+01 1.131038317e+02 1.379228196e+02 2.08 5.246217423e+01 1.046768761e+02 1.282463773e+02 2.10 4.876792273e+01 9.682488995e+01 1.193926621e+02 2.12 4.523053983e+01 8.952965687e+01 1.112866997e+02 2.14 4.184407749e+01 8.277100801e+01 1.038486639e+02 2.16 3.860578080e+01 7.652602252e+01 9.699597257e+01 2.18 3.551329833e+01 7.076876528e+01 9.064645664e+01 2.20 3.256437123e+01 6.547017514e+01 8.472259697e+01 2.22 2.975684201e+01 6.059808364e+01 7.915641340e+01 2.24 2.708862939e+01 5.611741722e+01 7.389396561e+01 2.26 2.455770077e+01 5.199067112e+01 6.889784612e+01 2.28 2.216204560e+01 4.817872978e+01 6.414610324e+01 2.30 1.989964929e+01 4.464211534e+01 5.962753371e+01 2.32 1.776846786e+01 4.134268140e+01 5.533580155e+01 2.34 1.576640313e+01 3.824565478e+01 5.126571502e+01 2.36 1.389127876e+01 3.532173739e+01 4.741225025e+01 2.38 1.214081699e+01 3.254874626e+01 4.377051481e+01 2.40 1.051261626e+01 2.991213011e+01 4.033568191e+01 2.42 9.004129737e+00 2.740389902e+01 3.710283727e+01 2.44 7.612645340e+00 2.502022959e+01 3.406678086e+01 2.46 6.335266858e+00 2.275893132e+01 3.122183890e+01 2.48 5.168896932e+00 2.061801430e+01 2.856174239e+01 2.50 4.110221916e+00 1.859537725e+01 2.607957391e+01 2.52 3.155699125e+00 1.668882263e+01 2.376775090e+01 2.54 2.301546737e+00 1.489605205e+01 2.161803135e+01 2.56 1.543736822e+00 1.321465112e+01 1.962154852e+01 2.58 8.779919560e-01 1.164207537e+01 1.776888425e+01 2.60 2.997858690e-01 1.017563797e+01 1.605018955e+01 2.62 -1.956513572e-01 8.812499576e+00 1.445536028e+01 2.64 -6.133230644e-01 7.549660679e+00 1.297427270e+01 2.66 -9.584502774e-01 6.383956900e+00 1.159707550e+01 2.68 -1.236450036e+00 5.312057673e+00 1.031452643e+01 2.70 -1.452907428e+00 4.330469065e+00 9.118339941e+00 2.72 -1.613541068e+00 3.435540652e+00 8.001495544e+00 2.74 -1.724161916e+00 2.623477773e+00 6.958433775e+00 2.76 -1.790625496e+00 1.890359164e+00 5.985065645e+00 2.78 -1.818777808e+00 1.232160347e+00 5.078549566e+00 2.80 -1.814395505e+00 6.447831735e-01 4.236871049e+00 2.82 -1.783121180e+00 1.240909425e-01 3.458363397e+00 2.84 -1.730394968e+00 -3.340509900e-01 2.741359194e+00 2.86 -1.661383996e+00 -7.337313315e-01 2.084065240e+00 2.88 -1.580911582e+00 -1.078947593e+00 1.484574701e+00 2.90 -1.493388395e+00 -1.373563322e+00 9.408898807e-01 2.92 -1.402748124e+00 -1.621272687e+00 4.509266236e-01 2.94 -1.312390467e+00 -1.825578346e+00 1.251506815e-02 2.96 -1.225134500e+00 -1.989788601e+00 -3.765984042e-01 2.98 -1.143185725e+00 -2.117038307e+00 -7.187476438e-01 3.00 -1.068120287e+00 -2.210333629e+00 -1.016341516e+00 3.02 -1.000889952e+00 -2.272613475e+00 -1.271856884e+00 3.04 -9.418513142e-01 -2.306811469e+00 -1.487829711e+00 3.06 -8.908218763e-01 -2.315896504e+00 -1.666844203e+00 3.08 -8.471637461e-01 -2.302874268e+00 -1.811519965e+00 3.10 -8.098919721e-01 -2.270749873e+00 -1.924497186e+00 3.12 -7.777991628e-01 -2.222472364e+00 -2.008419882e+00 3.14 -7.495824597e-01 -2.160884067e+00 -2.065917324e+00 3.16 -7.239570061e-01 -2.088680193e+00 -2.099583852e+00 3.18 -6.997462391e-01 -2.008372648e+00 -2.111957305e+00 3.20 -6.759524515e-01 -1.922255128e+00 -2.105496495e+00 3.22 -6.518172188e-01 -1.832370333e+00 -2.082558184e+00 3.24 -6.268643968e-01 -1.740481156e+00 -2.045374221e+00 3.26 -6.008950544e-01 -1.648048168e+00 -1.996029671e+00 3.28 -5.739188122e-01 -1.556216198e+00 -1.936442918e+00 3.30 -5.460554972e-01 -1.465813126e+00 -1.868349037e+00 3.32 -5.174619039e-01 -1.377364061e+00 -1.793287879e+00 3.34 -4.883027169e-01 -1.291123540e+00 -1.712598615e+00 3.36 -4.587450000e-01 -1.207126708e+00 -1.627422590e+00 3.38 -4.289574721e-01 -1.125257454e+00 -1.538716263e+00 3.40 -3.991099879e-01 -1.045326952e+00 -1.447275660e+00 3.42 -3.693728886e-01 -9.671511762e-01 -1.353772669e+00 3.44 -3.399162073e-01 -8.906130547e-01 -1.258801784e+00 3.46 -3.109087143e-01 -8.156978245e-01 -1.162933151e+00 3.48 -2.825167891e-01 -7.425002820e-01 -1.066764517e+00 3.50 -2.549031078e-01 -6.712147048e-01 -9.709617906e-01 3.52 -2.282251339e-01 -6.021200757e-01 -8.762772847e-01 3.54 -2.026334054e-01 -5.355619355e-01 -7.835386135e-01 3.56 -1.782696146e-01 -4.719252096e-01 -6.936104883e-01 3.58 -1.552644828e-01 -4.116004357e-01 -6.073429995e-01 3.60 -1.337354420e-01 -3.549537444e-01 -5.255249476e-01 3.62 -1.137841478e-01 -3.023073255e-01 -4.488530795e-01 3.64 -9.549386441e-02 -2.539283733e-01 -3.779145908e-01 3.66 -7.892678517e-02 -2.100213179e-01 -3.131752759e-01 3.68 -6.412138102e-02 -1.707208620e-01 -2.549696575e-01 3.70 -5.108990586e-02 -1.360856530e-01 -2.034928337e-01 3.72 -3.981623114e-02 -1.060930049e-01 -1.587946100e-01 3.74 -3.025423292e-02 -8.063523768e-02 -1.207766498e-01 3.76 -2.232700806e-02 -5.951833048e-02 -8.919352025e-02 3.78 -1.592724454e-02 -4.246370447e-02 -6.365864770e-02 3.80 -1.091910202e-02 -2.911402897e-02 -4.365629075e-02 3.82 -7.141949414e-03 -1.904392093e-02 -2.856061169e-02 3.84 -4.416226652e-03 -1.177620548e-02 -1.766266267e-02 3.86 -2.551509854e-03 -6.803920403e-03 -1.020544388e-02 3.88 -1.356526281e-03 -3.617380393e-03 -5.425975623e-03 3.90 -6.503740974e-04 -1.734327019e-03 -2.601474411e-03 3.92 -2.735991888e-04 -7.295973522e-04 -1.094394029e-03 3.94 -9.722622840e-05 -2.592699023e-04 -3.889046880e-04 3.96 -2.764282029e-05 -7.371418550e-05 -1.105712702e-04 3.98 -5.801971386e-06 -1.547192365e-05 -2.320788529e-05 4.00 -7.938159069e-07 -2.116842418e-06 -3.175263626e-06 4.02 -5.777415062e-08 -1.540644016e-07 -2.310966025e-07 4.04 -1.566327991e-09 -4.176874643e-09 -6.265311965e-09 4.06 -7.960879009e-12 -2.122901069e-11 -3.184351604e-11 4.08 -1.666590775e-15 -4.444242067e-15 -6.666363100e-15 4.10 -2.299823888e-22 -6.132863703e-22 -9.199295554e-22 4.12 -1.143537780e-39 -3.049434080e-39 -4.574151120e-39 4.14 -3.507228806e-167 -9.352610149e-167 -1.402891522e-166 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 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