# 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 = S3Te # 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 2.477593894e+04 nan nan 0.88 2.155728490e+04 nan nan 0.90 1.880944702e+04 nan nan 0.92 1.646310831e+04 nan nan 0.94 1.445556206e+04 2.452142121e+04 nan 0.96 1.272974471e+04 2.156311428e+04 2.565602848e+04 0.98 1.123844612e+04 1.900842961e+04 2.265030940e+04 1.00 9.944077808e+03 1.680382183e+04 2.004738800e+04 1.02 8.816750399e+03 1.490101351e+04 1.778594297e+04 1.04 7.831178839e+03 1.325556062e+04 1.581320006e+04 1.06 6.965142649e+03 1.182631097e+04 1.408538970e+04 1.08 6.200392523e+03 1.057570653e+04 1.256554420e+04 1.10 5.522893706e+03 9.472487481e+03 1.122346827e+04 1.12 4.921629207e+03 8.492570904e+03 1.003640615e+04 1.14 4.388192788e+03 7.617669702e+03 8.986590578e+03 1.16 3.916452316e+03 6.834810154e+03 8.059378300e+03 1.18 3.501328239e+03 6.134848398e+03 7.241229771e+03 1.20 3.137620212e+03 5.510039475e+03 6.518691057e+03 1.22 2.819509869e+03 4.953243682e+03 5.878770923e+03 1.24 2.540896950e+03 4.457790845e+03 5.309768363e+03 1.26 2.296029422e+03 4.017387788e+03 4.802417411e+03 1.28 2.080011463e+03 3.626259498e+03 4.349789592e+03 1.30 1.888902694e+03 3.279129479e+03 3.946176352e+03 1.32 1.719341572e+03 2.971277199e+03 3.586589994e+03 1.34 1.568159119e+03 2.698486862e+03 3.266494402e+03 1.36 1.432274682e+03 2.456753877e+03 2.981305000e+03 1.38 1.308906483e+03 2.242280387e+03 2.726325200e+03 1.40 1.195936080e+03 2.051657741e+03 2.497101602e+03 1.42 1.092039236e+03 1.881802594e+03 2.289752001e+03 1.44 9.964748176e+02 1.729724742e+03 2.101092091e+03 1.46 9.088042077e+02 1.592528498e+03 1.928589938e+03 1.48 8.286770217e+02 1.467596491e+03 1.770330618e+03 1.50 7.557048261e+02 1.352734772e+03 1.625029802e+03 1.52 6.894361345e+02 1.246268677e+03 1.491824520e+03 1.54 6.293621761e+02 1.147066796e+03 1.369939354e+03 1.56 5.749255427e+02 1.054455129e+03 1.258548059e+03 1.58 5.255318523e+02 9.680653027e+02 1.156787511e+03 1.60 4.805747382e+02 8.876671831e+02 1.063794980e+03 1.62 4.394821017e+02 8.130463772e+02 9.787337722e+02 1.64 4.017687303e+02 7.439695497e+02 9.007964732e+02 1.66 3.670643216e+02 6.801948868e+02 8.292109157e+02 1.68 3.350986006e+02 6.214896502e+02 7.632741586e+02 1.70 3.056637248e+02 5.676425623e+02 7.023841506e+02 1.72 2.785875341e+02 5.184606925e+02 6.460423277e+02 1.74 2.537258647e+02 4.737492762e+02 5.938492027e+02 1.76 2.309639206e+02 4.332901178e+02 5.455102965e+02 1.78 2.102099331e+02 3.968330775e+02 5.008221849e+02 1.80 1.913787656e+02 3.640966504e+02 4.596256899e+02 1.82 1.743780975e+02 3.347719851e+02 4.217610773e+02 1.84 1.591041562e+02 3.085297240e+02 3.870509990e+02 1.86 1.454420838e+02 2.850295283e+02 3.553003327e+02 1.88 1.332674190e+02 2.639309233e+02 3.263018689e+02 1.90 1.224484604e+02 2.449037173e+02 2.998454425e+02 1.92 1.128494303e+02 2.276376921e+02 2.757294418e+02 1.94 1.043339024e+02 2.118537564e+02 2.537722043e+02 1.96 9.676741946e+01 1.973158436e+02 2.338187745e+02 1.98 9.001822293e+01 1.838361228e+02 2.157380857e+02 2.00 8.395656936e+01 1.712693950e+02 1.994102543e+02 2.02 7.845572898e+01 1.595045017e+02 1.847120314e+02 2.04 7.339756854e+01 1.484618631e+02 1.715096134e+02 2.06 6.868127370e+01 1.380923617e+02 1.596584943e+02 2.08 6.423111583e+01 1.283692808e+02 1.490060323e+02 2.10 5.999918102e+01 1.192755632e+02 1.393957647e+02 2.12 5.596063111e+01 1.107945761e+02 1.306734838e+02 2.14 5.210380459e+01 1.029071291e+02 1.226944484e+02 2.16 4.842177163e+01 9.559098879e+01 1.153301684e+02 2.18 4.490906460e+01 8.882063161e+01 1.084725197e+02 2.20 4.156112341e+01 8.256705632e+01 1.020338660e+02 2.22 3.837392584e+01 7.679772660e+01 9.594472339e+01 2.24 3.534358698e+01 7.147669878e+01 9.015245044e+01 2.26 3.246613808e+01 6.656502772e+01 8.462155250e+01 2.28 2.973747566e+01 6.202155096e+01 7.933232703e+01 2.30 2.715336302e+01 5.780412432e+01 7.427607459e+01 2.32 2.470944075e+01 5.387135790e+01 6.944900517e+01 2.34 2.240125127e+01 5.018475711e+01 6.484827152e+01 2.36 2.022428023e+01 4.671097964e+01 6.047082616e+01 2.38 1.817401803e+01 4.342366462e+01 5.631331505e+01 2.40 1.624603860e+01 4.030412292e+01 5.237201667e+01 2.42 1.443609345e+01 3.734037901e+01 4.864276729e+01 2.44 1.274021065e+01 3.452477375e+01 4.512089360e+01 2.46 1.115478247e+01 3.185136305e+01 4.180114512e+01 2.48 9.676618508e+00 2.931444167e+01 3.867762789e+01 2.50 8.302938567e+00 2.690826178e+01 3.574376125e+01 2.52 7.031286561e+00 2.462713861e+01 3.299223822e+01 2.54 5.859373296e+00 2.246556294e+01 3.041500895e+01 2.56 4.784890843e+00 2.041831822e+01 2.800330852e+01 2.58 3.805366948e+00 1.848060529e+01 2.574770752e+01 2.60 2.918101583e+00 1.664816015e+01 2.363822258e+01 2.62 2.120162343e+00 1.491734287e+01 2.166448435e+01 2.64 1.408388112e+00 1.328516963e+01 1.981597336e+01 2.66 7.793860760e-01 1.174926254e+01 1.808232244e+01 2.68 2.295286326e-01 1.030770762e+01 1.645367445e+01 2.70 -2.450461633e-01 8.958844383e+00 1.492106455e+01 2.72 -6.484302510e-01 7.701048333e+00 1.347677277e+01 2.74 -9.849364605e-01 6.532579069e+00 1.211456986e+01 2.76 -1.259084456e+00 5.451522971e+00 1.082977195e+01 2.78 -1.475581126e+00 4.455791758e+00 9.619047817e+00 2.80 -1.639295050e+00 3.543124651e+00 8.480004832e+00 2.82 -1.755224731e+00 2.711082959e+00 7.410694341e+00 2.84 -1.828460394e+00 1.957044030e+00 6.409240638e+00 2.86 -1.864139303e+00 1.278197387e+00 5.473703454e+00 2.88 -1.867394810e+00 6.715435302e-01 4.602094033e+00 2.90 -1.843299538e+00 1.338965522e-01 3.792414243e+00 2.92 -1.796803437e+00 -3.381106012e-01 3.042677333e+00 2.94 -1.732667798e+00 -7.480155645e-01 2.350927208e+00 2.96 -1.655396690e+00 -1.099511733e+00 1.715254959e+00 2.98 -1.569167737e+00 -1.396427951e+00 1.133814043e+00 3.00 -1.477764603e+00 -1.642702674e+00 6.048282873e-01 3.02 -1.384514127e+00 -1.842352003e+00 1.265930305e-01 3.04 -1.292231611e+00 -1.999431983e+00 -3.025360763e-01 3.06 -1.203178443e+00 -2.117994607e+00 -6.841667597e-01 3.08 -1.119036936e+00 -2.202039215e+00 -1.019904768e+00 3.10 -1.040907865e+00 -2.255459977e+00 -1.311395713e+00 3.12 -9.693363954e-01 -2.281991865e+00 -1.560364790e+00 3.14 -9.043712570e-01 -2.285158173e+00 -1.768644498e+00 3.16 -8.456592024e-01 -2.268223632e+00 -1.938184137e+00 3.18 -7.925707102e-01 -2.234157877e+00 -2.071043518e+00 3.20 -7.443430388e-01 -2.185614136e+00 -2.169380676e+00 3.22 -7.002146927e-01 -2.124926850e+00 -2.235441559e+00 3.24 -6.595173829e-01 -2.054129048e+00 -2.271552038e+00 3.26 -6.216987366e-01 -1.974985603e+00 -2.280109459e+00 3.28 -5.862797189e-01 -1.889033154e+00 -2.263572489e+00 3.30 -5.527923788e-01 -1.797614918e+00 -2.224449060e+00 3.32 -5.207552090e-01 -1.701903055e+00 -2.165282345e+00 3.34 -4.897025694e-01 -1.602913585e+00 -2.088634824e+00 3.36 -4.592399748e-01 -1.501529939e+00 -1.997070430e+00 3.38 -4.290938568e-01 -1.398546528e+00 -1.893134900e+00 3.40 -3.991364707e-01 -1.294725581e+00 -1.779334537e+00 3.42 -3.693759669e-01 -1.190848817e+00 -1.658113599e+00 3.44 -3.399163686e-01 -1.087746368e+00 -1.531830651e+00 3.46 -3.109087165e-01 -9.862926504e-01 -1.402734287e+00 3.48 -2.825167891e-01 -8.873723395e-01 -1.272938755e+00 3.50 -2.549031078e-01 -7.918344473e-01 -1.144400024e+00 3.52 -2.282251339e-01 -7.004552147e-01 -1.018893021e+00 3.54 -2.026334054e-01 -6.139165844e-01 -8.979907693e-01 3.56 -1.782696146e-01 -5.327937409e-01 -7.830462742e-01 3.58 -1.552644828e-01 -4.575458547e-01 -6.751780681e-01 3.60 -1.337354420e-01 -3.885090060e-01 -5.752603687e-01 3.62 -1.137841478e-01 -3.258918662e-01 -4.839188515e-01 3.64 -9.549386441e-02 -2.697748959e-01 -4.015330072e-01 3.66 -7.892678517e-02 -2.201137908e-01 -3.282459383e-01 3.68 -6.412138102e-02 -1.767477435e-01 -2.639821466e-01 3.70 -5.108990586e-02 -1.394127138e-01 -2.084732676e-01 3.72 -3.981623114e-02 -1.077592223e-01 -1.612907133e-01 3.74 -3.025423292e-02 -8.137320829e-02 -1.218827470e-01 3.76 -2.232700806e-02 -5.979734328e-02 -8.961185624e-02 3.78 -1.592724454e-02 -4.254931845e-02 -6.378703939e-02 3.80 -1.091910202e-02 -2.913381418e-02 -4.368596539e-02 3.82 -7.141949414e-03 -1.904698920e-02 -2.856521389e-02 3.84 -4.416226652e-03 -1.177647006e-02 -1.766305952e-02 3.86 -2.551509854e-03 -6.803929538e-03 -1.020545758e-02 3.88 -1.356526281e-03 -3.617380460e-03 -5.425975723e-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 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.24 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