# 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 = CdS3 # 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 3.920758562e+04 nan nan 0.82 3.379695306e+04 nan nan 0.84 2.924801862e+04 nan nan 0.86 2.538770974e+04 4.295290932e+04 nan 0.88 2.209049281e+04 3.743521014e+04 4.436345067e+04 0.90 1.926833556e+04 3.270188625e+04 3.876297264e+04 0.92 1.685544154e+04 2.862266895e+04 3.395933040e+04 0.94 1.478758654e+04 2.510099910e+04 2.982677661e+04 0.96 1.301029937e+04 2.205566159e+04 2.626412952e+04 0.98 1.147922750e+04 1.942856290e+04 2.319146737e+04 1.00 1.015412077e+04 1.717390438e+04 2.053128120e+04 1.02 9.003243841e+03 1.524107603e+04 1.821316553e+04 1.04 8.001807774e+03 1.357419327e+04 1.618785588e+04 1.06 7.125283328e+03 1.212029402e+04 1.441685775e+04 1.08 6.351010164e+03 1.083880048e+04 1.286138579e+04 1.10 5.662377862e+03 9.703718903e+03 1.148784845e+04 1.12 5.049020518e+03 8.695238891e+03 1.027263237e+04 1.14 4.503543686e+03 7.796074015e+03 9.199007036e+03 1.16 4.019795300e+03 6.993044668e+03 8.252060290e+03 1.18 3.592521435e+03 6.275997140e+03 7.416355618e+03 1.20 3.216647276e+03 5.635538585e+03 6.676152548e+03 1.22 2.887013677e+03 5.063300330e+03 6.017373388e+03 1.24 2.598458470e+03 4.553035710e+03 5.429612987e+03 1.26 2.345811250e+03 4.099812680e+03 4.905908732e+03 1.28 2.124229571e+03 3.698604966e+03 4.440466001e+03 1.30 1.929342019e+03 3.344280745e+03 4.027530183e+03 1.32 1.756914463e+03 3.031993024e+03 3.661397395e+03 1.34 1.602728879e+03 2.757128089e+03 3.336285573e+03 1.36 1.463051015e+03 2.514962112e+03 3.046123345e+03 1.38 1.335256999e+03 2.300690691e+03 2.785187871e+03 1.40 1.217814842e+03 2.109785592e+03 2.549143957e+03 1.42 1.109794065e+03 1.938286984e+03 2.335022047e+03 1.44 1.010628960e+03 1.782922582e+03 2.140298332e+03 1.46 9.199888366e+02 1.641083461e+03 1.962644892e+03 1.48 8.375867528e+02 1.510717462e+03 1.800197654e+03 1.50 7.630293548e+02 1.390171721e+03 1.651686008e+03 1.52 6.957705732e+02 1.278105241e+03 1.516207692e+03 1.54 6.351124510e+02 1.173557605e+03 1.392863815e+03 1.56 5.802455422e+02 1.075942412e+03 1.280606092e+03 1.58 5.303439631e+02 9.849343971e+02 1.178265233e+03 1.60 4.846976223e+02 9.003309296e+02 1.084640216e+03 1.62 4.427956964e+02 8.219434103e+02 9.986201405e+02 1.64 4.042797062e+02 7.495646769e+02 9.193012616e+02 1.66 3.688555314e+02 6.829786358e+02 8.460242379e+02 1.68 3.362736940e+02 6.219744115e+02 7.782810914e+02 1.70 3.063291877e+02 5.663527945e+02 7.156029042e+02 1.72 2.788506551e+02 5.159166480e+02 6.575521965e+02 1.74 2.536943757e+02 4.704457993e+02 6.037623410e+02 1.76 2.307457185e+02 4.296728982e+02 5.539627713e+02 1.78 2.099126152e+02 3.932760424e+02 5.079654159e+02 1.80 1.911085137e+02 3.608854857e+02 4.656170531e+02 1.82 1.742378391e+02 3.320984058e+02 4.267568241e+02 1.84 1.591913824e+02 3.064963552e+02 3.912035227e+02 1.86 1.458464082e+02 2.836578568e+02 3.587585409e+02 1.88 1.340677766e+02 2.631690291e+02 3.292130076e+02 1.90 1.237097573e+02 2.446488104e+02 3.023571660e+02 1.92 1.146184632e+02 2.277827506e+02 2.779908666e+02 1.94 1.066346963e+02 2.123325455e+02 2.559322936e+02 1.96 9.959693225e+01 1.981113035e+02 2.360209081e+02 1.98 9.334451648e+01 1.849579524e+02 2.181109111e+02 2.00 8.772214608e+01 1.727327161e+02 2.020560384e+02 2.02 8.258759222e+01 1.613213829e+02 1.876943399e+02 2.04 7.782169321e+01 1.506403995e+02 1.748432218e+02 2.06 7.333422360e+01 1.406374316e+02 1.633057659e+02 2.08 6.906214935e+01 1.312831782e+02 1.528845927e+02 2.10 6.496542094e+01 1.225580641e+02 1.434000223e+02 2.12 6.102248835e+01 1.144425045e+02 1.347053537e+02 2.14 5.722303592e+01 1.069137033e+02 1.266887766e+02 2.16 5.356101577e+01 9.994514156e+01 1.192596987e+02 2.18 5.003176616e+01 9.350638316e+01 1.123345226e+02 2.20 4.663175660e+01 8.756298070e+01 1.058345571e+02 2.22 4.335854887e+01 8.207659933e+01 9.969067013e+01 2.24 4.021054216e+01 7.700538490e+01 9.384827315e+01 2.26 3.718662432e+01 7.230473282e+01 8.827025821e+01 2.28 3.428589979e+01 6.792845906e+01 8.293607899e+01 2.30 3.150756752e+01 6.383047313e+01 7.783682239e+01 2.32 2.885088554e+01 5.996689028e+01 7.296877641e+01 2.34 2.631514850e+01 5.629839596e+01 6.832918296e+01 2.36 2.389966515e+01 5.279250525e+01 6.391498776e+01 2.38 2.160373475e+01 4.942517385e+01 5.972270128e+01 2.40 1.942662353e+01 4.618116025e+01 5.574832526e+01 2.42 1.736754035e+01 4.305275490e+01 5.198727170e+01 2.44 1.542561403e+01 4.003714636e+01 4.843429855e+01 2.46 1.359986864e+01 3.713360802e+01 4.508343530e+01 2.48 1.188919984e+01 3.434184030e+01 4.192792918e+01 2.50 1.029235069e+01 3.166156190e+01 3.896020701e+01 2.52 8.807888133e+00 2.909250577e+01 3.617186148e+01 2.54 7.434179679e+00 2.663441076e+01 3.355366997e+01 2.56 6.169370559e+00 2.428700146e+01 3.109565545e+01 2.58 5.011362081e+00 2.204996817e+01 2.878719929e+01 2.60 3.957791054e+00 1.992294514e+01 2.661721516e+01 2.62 3.006010942e+00 1.790548877e+01 2.457438992e+01 2.64 2.153075144e+00 1.599705504e+01 2.264749588e+01 2.66 1.395723102e+00 1.419697644e+01 2.082575378e+01 2.68 7.303696115e-01 1.250443782e+01 1.909924246e+01 2.70 1.530982273e-01 1.091845454e+01 1.745929109e+01 2.72 -3.403405842e-01 9.437845403e+00 1.589881458e+01 2.74 -7.545257247e-01 8.061210131e+00 1.441250527e+01 2.76 -1.094355358e+00 6.786906168e+00 1.299682487e+01 2.78 -1.365029589e+00 5.613025201e+00 1.164974794e+01 2.80 -1.572025140e+00 4.537372827e+00 1.037030242e+01 2.82 -1.721061287e+00 3.557447209e+00 9.158030688e+00 2.84 -1.818056499e+00 2.670426176e+00 8.012574782e+00 2.86 -1.869075377e+00 1.873153094e+00 6.933503306e+00 2.88 -1.880265788e+00 1.162130711e+00 5.920298037e+00 2.90 -1.857786463e+00 5.335212956e-01 4.972364855e+00 2.92 -1.807725754e+00 -1.684468868e-02 4.089028443e+00 2.94 -1.736012815e+00 -4.934494387e-01 3.269522216e+00 2.96 -1.648323039e+00 -9.010561034e-01 2.512978053e+00 2.98 -1.549980327e+00 -1.244662510e+00 1.818416167e+00 3.00 -1.445859414e+00 -1.529438409e+00 1.184735215e+00 3.02 -1.340292215e+00 -1.760645252e+00 6.107027946e-01 3.04 -1.236982857e+00 -1.943538903e+00 9.494645507e-02 3.06 -1.138936678e+00 -2.083258287e+00 -3.640546087e-01 3.08 -1.048409054e+00 -2.184707040e+00 -7.679767672e-01 3.10 -9.668802924e-01 -2.252440648e+00 -1.118658394e+00 3.12 -8.950630383e-01 -2.290577678e+00 -1.418104488e+00 3.14 -8.329480536e-01 -2.302757872e+00 -1.668489751e+00 3.16 -7.798925792e-01 -2.292166971e+00 -1.872159727e+00 3.18 -7.347514913e-01 -2.261631461e+00 -2.031629221e+00 3.20 -6.960445592e-01 -2.213753461e+00 -2.149578274e+00 3.22 -6.621436178e-01 -2.151021390e+00 -2.228844837e+00 3.24 -6.314550047e-01 -2.075835563e+00 -2.272413844e+00 3.26 -6.025720208e-01 -1.990455209e+00 -2.283402560e+00 3.28 -5.743839684e-01 -1.896938424e+00 -2.265041522e+00 3.30 -5.461416719e-01 -1.797118393e+00 -2.220651128e+00 3.32 -5.174704356e-01 -1.692606828e+00 -2.153613357e+00 3.34 -4.883030121e-01 -1.584815263e+00 -2.067339054e+00 3.36 -4.587450014e-01 -1.474992366e+00 -1.965230494e+00 3.38 -4.289574721e-01 -1.364273216e+00 -1.850639740e+00 3.40 -3.991099879e-01 -1.253731738e+00 -1.726823377e+00 3.42 -3.693728886e-01 -1.144422852e+00 -1.596894628e+00 3.44 -3.399162073e-01 -1.037399557e+00 -1.463773924e+00 3.46 -3.109087143e-01 -9.336956397e-01 -1.330139684e+00 3.48 -2.825167891e-01 -8.342783331e-01 -1.198381360e+00 3.50 -2.549031078e-01 -7.399903790e-01 -1.070557187e+00 3.52 -2.282251339e-01 -6.515038744e-01 -9.483597820e-01 3.54 -2.026334054e-01 -5.692946505e-01 -8.330931574e-01 3.56 -1.782696146e-01 -4.936331473e-01 -7.256653732e-01 3.58 -1.552644828e-01 -4.245887900e-01 -6.266014121e-01 3.60 -1.337354420e-01 -3.620496324e-01 -5.360806269e-01 3.62 -1.137841478e-01 -3.057594556e-01 -4.540013913e-01 3.64 -9.549386441e-02 -2.553716433e-01 -3.800711496e-01 3.66 -7.892678517e-02 -2.105135454e-01 -3.139118184e-01 3.68 -6.412138102e-02 -1.708473540e-01 -2.551591243e-01 3.70 -5.108990586e-02 -1.361072202e-01 -2.035251599e-01 3.72 -3.981623114e-02 -1.060949681e-01 -1.587975538e-01 3.74 -3.025423292e-02 -8.063530136e-02 -1.207767453e-01 3.76 -2.232700806e-02 -5.951833080e-02 -8.919352073e-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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