# 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 = S3Se # 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 3.092818434e+04 nan nan 0.84 2.677030167e+04 nan nan 0.86 2.324229236e+04 nan nan 0.88 2.023172422e+04 3.422500049e+04 nan 0.90 1.765622611e+04 2.991408761e+04 nan 0.92 1.545131341e+04 2.620169165e+04 3.112905945e+04 0.94 1.355860624e+04 2.299299040e+04 2.734742414e+04 0.96 1.192802139e+04 2.021514253e+04 2.407662084e+04 0.98 1.051885900e+04 1.781461116e+04 2.124382179e+04 1.00 9.296459006e+03 1.574615468e+04 1.878543390e+04 1.02 8.233099466e+03 1.396384028e+04 1.664558640e+04 1.04 7.305784432e+03 1.242186326e+04 1.478039982e+04 1.06 6.493076434e+03 1.107881320e+04 1.315273892e+04 1.08 5.776616707e+03 9.900315042e+03 1.172687616e+04 1.10 5.142897662e+03 8.860098332e+03 1.047222856e+04 1.12 4.582029876e+03 7.937174067e+03 9.365934220e+03 1.14 4.086120533e+03 7.114208406e+03 8.390254937e+03 1.16 3.648582754e+03 6.378644088e+03 7.530001938e+03 1.18 3.263808938e+03 5.721554215e+03 6.770971428e+03 1.20 2.926466928e+03 5.135299979e+03 6.099697523e+03 1.22 2.631096648e+03 4.613048319e+03 5.503967847e+03 1.24 2.372278838e+03 4.148947908e+03 4.973490359e+03 1.26 2.144888731e+03 3.737724305e+03 4.500342871e+03 1.28 1.944413809e+03 3.374147632e+03 4.078145772e+03 1.30 1.767095182e+03 3.053022936e+03 3.701244907e+03 1.32 1.609609855e+03 2.769517706e+03 3.364718304e+03 1.34 1.468791852e+03 2.519151762e+03 3.064172874e+03 1.36 1.341700251e+03 2.297536825e+03 2.795294020e+03 1.38 1.225905904e+03 2.100478244e+03 2.553890885e+03 1.40 1.119686494e+03 1.924308765e+03 2.336288263e+03 1.42 1.021925137e+03 1.765976065e+03 2.139449206e+03 1.44 9.319294747e+02 1.622888341e+03 1.960727368e+03 1.46 8.492927270e+02 1.492812322e+03 1.797756641e+03 1.48 7.737053675e+02 1.373820205e+03 1.648649974e+03 1.50 7.048128320e+02 1.264264412e+03 1.512115569e+03 1.52 6.421819706e+02 1.162811677e+03 1.387251366e+03 1.54 5.853073224e+02 1.068499334e+03 1.273212823e+03 1.56 5.336330422e+02 9.807185652e+02 1.169083382e+03 1.58 4.865914006e+02 8.991058653e+02 1.073909461e+03 1.60 4.436521098e+02 8.234104334e+02 9.867694038e+02 1.62 4.043630273e+02 7.533901417e+02 9.068315738e+02 1.64 3.683582056e+02 6.887807196e+02 8.333780334e+02 1.66 3.353369490e+02 6.293069534e+02 7.657984773e+02 1.68 3.050479082e+02 5.747012099e+02 7.035667587e+02 1.70 2.772829894e+02 5.247174110e+02 6.462060958e+02 1.72 2.518665564e+02 4.791302545e+02 5.932807955e+02 1.74 2.286497051e+02 4.377177935e+02 5.444239622e+02 1.76 2.075115951e+02 4.002421573e+02 4.993601020e+02 1.78 1.883531618e+02 3.664421675e+02 4.578918526e+02 1.80 1.710810271e+02 3.360343469e+02 4.198543608e+02 1.82 1.555939941e+02 3.087177961e+02 3.850745388e+02 1.84 1.417790273e+02 2.841821053e+02 3.533583346e+02 1.86 1.295117675e+02 2.621159482e+02 3.244928428e+02 1.88 1.186582109e+02 2.422148794e+02 2.982525412e+02 1.90 1.090773669e+02 2.241903821e+02 2.744085992e+02 1.92 1.006248756e+02 2.077818776e+02 2.527406166e+02 1.94 9.315714284e+01 1.927661356e+02 2.330484871e+02 1.96 8.653500430e+01 1.789567843e+02 2.151599823e+02 1.98 8.062582355e+01 1.661962673e+02 1.989292591e+02 2.00 7.530425335e+01 1.543504307e+02 1.842258774e+02 2.02 7.045411464e+01 1.433102157e+02 1.709220022e+02 2.04 6.597333322e+01 1.329960302e+02 1.588865968e+02 2.06 6.177977954e+01 1.233579926e+02 1.479861710e+02 2.08 5.781448670e+01 1.143679736e+02 1.380881409e+02 2.10 5.404075891e+01 1.060070240e+02 1.290657518e+02 2.12 5.043927473e+01 9.825630358e+01 1.208032082e+02 2.14 4.700048403e+01 9.109417717e+01 1.131983306e+02 2.16 4.371786132e+01 8.449575651e+01 1.061610989e+02 2.18 4.058513403e+01 7.843267096e+01 9.960987993e+01 2.20 3.759605917e+01 7.287291346e+01 9.346991055e+01 2.22 3.474457166e+01 6.778081146e+01 8.767606251e+01 2.24 3.202493327e+01 6.311720289e+01 8.217713088e+01 2.26 2.943190247e+01 5.883988847e+01 7.693838721e+01 2.28 2.696090501e+01 5.490447615e+01 7.194055019e+01 2.30 2.460816721e+01 5.126569182e+01 6.717504670e+01 2.32 2.237076265e+01 4.787919715e+01 6.263802050e+01 2.34 2.024652989e+01 4.470383222e+01 5.832645501e+01 2.36 1.823385669e+01 4.170399522e+01 5.423706562e+01 2.38 1.633139452e+01 3.885162289e+01 5.036619749e+01 2.40 1.453782094e+01 3.612706386e+01 4.670976750e+01 2.42 1.285173066e+01 3.351831282e+01 4.326319265e+01 2.44 1.127161884e+01 3.101879450e+01 4.002131848e+01 2.46 9.795876649e+00 2.862484378e+01 3.697835347e+01 2.48 8.422775379e+00 2.633413140e+01 3.412781188e+01 2.50 7.150448077e+00 2.414508618e+01 3.146246666e+01 2.52 5.976871859e+00 2.205657645e+01 2.897432056e+01 2.54 4.899851165e+00 2.006761280e+01 2.665460114e+01 2.56 3.917002127e+00 1.817718181e+01 2.449378817e+01 2.58 3.025738546e+00 1.638420995e+01 2.248168337e+01 2.60 2.223259469e+00 1.468756506e+01 2.060753264e+01 2.62 1.506538994e+00 1.308604765e+01 1.886021076e+01 2.64 8.723185546e-01 1.157837605e+01 1.722847538e+01 2.66 3.171021605e-01 1.016317167e+01 1.570129019e+01 2.68 -1.628449251e-01 8.838944379e+00 1.426820532e+01 2.70 -5.714936723e-01 7.604078617e+00 1.291976350e+01 2.72 -9.130442416e-01 6.456820130e+00 1.164787843e+01 2.74 -1.191914134e+00 5.395263813e+00 1.044610722e+01 2.76 -1.412720871e+00 4.417342074e+00 9.309731121e+00 2.78 -1.580258845e+00 3.520816000e+00 8.235588808e+00 2.80 -1.699469963e+00 2.703266975e+00 7.221680607e+00 2.82 -1.775407804e+00 1.962091247e+00 6.266679946e+00 2.84 -1.813195214e+00 1.294497061e+00 5.369544605e+00 2.86 -1.817975397e+00 6.975045993e-01 4.529330712e+00 2.88 -1.794856843e+00 1.679499629e-01 3.745136452e+00 2.90 -1.748852692e+00 -2.975066432e-01 3.016054850e+00 2.92 -1.684815480e+00 -7.023683875e-01 2.341123082e+00 2.94 -1.607368539e+00 -1.050283450e+00 1.719292745e+00 2.96 -1.520835755e+00 -1.345021150e+00 1.149425641e+00 2.98 -1.429171748e+00 -1.590441920e+00 6.302985186e-01 3.00 -1.335894993e+00 -1.790461127e+00 1.606042000e-01 3.02 -1.244026835e+00 -1.949007077e+00 -2.610513920e-01 3.04 -1.156039809e+00 -2.069974111e+00 -6.361527954e-01 3.06 -1.073819253e+00 -2.157172484e+00 -9.662779113e-01 3.08 -9.986427613e-01 -2.214277692e+00 -1.253100036e+00 3.10 -9.311826301e-01 -2.244782993e+00 -1.498388902e+00 3.12 -8.715367638e-01 -2.251959873e+00 -1.704010603e+00 3.14 -8.192930142e-01 -2.238831610e+00 -1.871926269e+00 3.16 -7.736296323e-01 -2.208164376e+00 -2.004189352e+00 3.18 -7.334491786e-01 -2.162477552e+00 -2.102941413e+00 3.20 -6.975340093e-01 -2.104069708e+00 -2.170406253e+00 3.22 -6.646996117e-01 -2.035050020e+00 -2.208882292e+00 3.24 -6.339132857e-01 -1.957359926e+00 -2.220733106e+00 3.26 -6.043505948e-01 -1.872772666e+00 -2.208375998e+00 3.28 -5.753888956e-01 -1.782872228e+00 -2.174268639e+00 3.30 -5.465740136e-01 -1.689030310e+00 -2.120893704e+00 3.32 -5.176035890e-01 -1.592402348e+00 -2.050741594e+00 3.34 -4.883297152e-01 -1.493948539e+00 -1.966291344e+00 3.36 -4.587480193e-01 -1.394474409e+00 -1.869989887e+00 3.38 -4.289576184e-01 -1.294684233e+00 -1.764229956e+00 3.40 -3.991099896e-01 -1.195238659e+00 -1.651326970e+00 3.42 -3.693728886e-01 -1.096803767e+00 -1.533495333e+00 3.44 -3.399162073e-01 -1.000077174e+00 -1.412824745e+00 3.46 -3.109087143e-01 -9.057818956e-01 -1.291257150e+00 3.48 -2.825167891e-01 -8.146316546e-01 -1.170565125e+00 3.50 -2.549031078e-01 -7.272859244e-01 -1.052332596e+00 3.52 -2.282251339e-01 -6.443154876e-01 -9.379388908e-01 3.54 -2.026334054e-01 -5.661853821e-01 -8.285472205e-01 3.56 -1.782696146e-01 -4.932489458e-01 -7.250987753e-01 3.58 -1.552644828e-01 -4.257473590e-01 -6.283135689e-01 3.60 -1.337354420e-01 -3.638137895e-01 -5.386990285e-01 3.62 -1.137841478e-01 -3.074825150e-01 -4.565668846e-01 3.64 -9.549386441e-02 -2.567029768e-01 -3.820580759e-01 3.66 -7.892678517e-02 -2.113577984e-01 -3.151739976e-01 3.68 -6.412138102e-02 -1.712825026e-01 -2.558104894e-01 3.70 -5.108990586e-02 -1.362832235e-01 -2.037888396e-01 3.72 -3.981623114e-02 -1.061477847e-01 -1.588767246e-01 3.74 -3.025423292e-02 -8.064616810e-02 -1.207930398e-01 3.76 -2.232700806e-02 -5.951968900e-02 -8.919555772e-02 3.78 -1.592724454e-02 -4.246378691e-02 -6.365877135e-02 3.80 -1.091910202e-02 -2.911403053e-02 -4.365629310e-02 3.82 -7.141949414e-03 -1.904392094e-02 -2.856061170e-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 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 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 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 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00