# 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 = SSe2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 2.608708990e+04 0.84 2.258307284e+04 0.86 1.960436598e+04 0.88 1.706527188e+04 0.90 1.488933279e+04 0.92 1.301546214e+04 0.94 1.139786149e+04 0.96 1.000048531e+04 0.98 8.795004871e+03 1.00 7.758492801e+03 1.02 6.869096441e+03 1.04 6.103492840e+03 1.06 5.438727199e+03 1.08 4.855798239e+03 1.10 4.341665358e+03 1.12 3.887365872e+03 1.14 3.485266020e+03 1.16 3.128174474e+03 1.18 2.809574334e+03 1.20 2.523997811e+03 1.22 2.267146850e+03 1.24 2.036078834e+03 1.26 1.829041462e+03 1.28 1.644698818e+03 1.30 1.481546646e+03 1.32 1.337790390e+03 1.34 1.211378130e+03 1.36 1.100096447e+03 1.38 1.001723384e+03 1.40 9.141951043e+02 1.42 8.357140813e+02 1.44 7.647949472e+02 1.46 7.002928353e+02 1.48 6.413682081e+02 1.50 5.873763934e+02 1.52 5.377601720e+02 1.54 4.920269624e+02 1.56 4.497838437e+02 1.58 4.107564154e+02 1.60 3.747615155e+02 1.62 3.416509777e+02 1.64 3.112742281e+02 1.66 2.834733402e+02 1.68 2.580894538e+02 1.70 2.349692842e+02 1.72 2.139681014e+02 1.74 1.949478299e+02 1.76 1.777725775e+02 1.78 1.623035443e+02 1.80 1.483933907e+02 1.82 1.358830509e+02 1.84 1.246039751e+02 1.86 1.143849875e+02 1.88 1.050624907e+02 1.90 9.649257402e+01 1.92 8.856146693e+01 1.94 8.118898408e+01 1.96 7.432192730e+01 1.98 6.792241645e+01 2.00 6.196071455e+01 2.02 5.641385983e+01 2.04 5.126481958e+01 2.06 4.650025310e+01 2.08 4.210784657e+01 2.10 3.807461946e+01 2.12 3.438641955e+01 2.14 3.102785821e+01 2.16 2.798227427e+01 2.18 2.523170912e+01 2.20 2.275692453e+01 2.22 2.053745283e+01 2.24 1.855171740e+01 2.26 1.677722145e+01 2.28 1.519085626e+01 2.30 1.376933517e+01 2.32 1.248977289e+01 2.34 1.133039861e+01 2.36 1.027133463e+01 2.38 9.295314522e+00 2.40 8.388164531e+00 2.42 7.538911688e+00 2.44 6.739534099e+00 2.46 5.984550473e+00 2.48 5.270603206e+00 2.50 4.595931715e+00 2.52 3.959662473e+00 2.54 3.361170658e+00 2.56 2.799776316e+00 2.58 2.274731807e+00 2.60 1.785273883e+00 2.62 1.330637497e+00 2.64 9.100521228e-01 2.66 5.227370573e-01 2.68 1.678966990e-01 2.70 -1.552839378e-01 2.72 -4.476434990e-01 2.74 -7.100481089e-01 2.76 -9.433960143e-01 2.78 -1.148619792e+00 2.80 -1.326690335e+00 2.82 -1.478619400e+00 2.84 -1.605461697e+00 2.86 -1.708317272e+00 2.88 -1.788332360e+00 2.90 -1.846699889e+00 2.92 -1.884660003e+00 2.94 -1.903498833e+00 2.96 -1.904546954e+00 2.98 -1.889176801e+00 3.00 -1.858799082e+00 3.02 -1.814858106e+00 3.04 -1.758825975e+00 3.06 -1.692195556e+00 3.08 -1.616472226e+00 3.10 -1.533164352e+00 3.12 -1.443772511e+00 3.14 -1.349777507e+00 3.16 -1.252627258e+00 3.18 -1.153722692e+00 3.20 -1.054402841e+00 3.22 -9.559294090e-01 3.24 -8.594711301e-01 3.26 -7.660883719e-01 3.28 -6.767184858e-01 3.30 -5.921625395e-01 3.32 -5.130741537e-01 3.34 -4.399512690e-01 3.36 -3.731317302e-01 3.38 -3.127936086e-01 3.40 -2.589611085e-01 3.42 -2.115166883e-01 3.44 -1.702195872e-01 3.46 -1.347302011e-01 3.48 -1.046386608e-01 3.50 -7.949461348e-02 3.52 -5.883389223e-02 3.54 -4.219717003e-02 3.56 -2.913679587e-02 3.58 -1.921164237e-02 3.60 -1.197547043e-02 3.62 -6.969051212e-03 3.64 -3.725475611e-03 3.66 -1.790473080e-03 3.68 -7.511667511e-04 3.70 -2.639244341e-04 3.72 -7.311802332e-05 3.74 -1.458196416e-05 3.76 -1.811817576e-06 3.78 -1.099240099e-07 3.80 -2.085364035e-09 3.82 -4.970101731e-12 3.84 -1.643633249e-16 3.86 -6.652380901e-26 3.88 -4.422293006e-58 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00