# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Tavanti-F-Dianat-B-Catellani-A-Calzolari-A--Ge40Se60 # implementation = 2020--Tavanti-F--Ge40Se60--LAMMPS--ipr1 # composition = GeSe2 # 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 2023-04-28 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 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 nan 1.16 nan 1.18 nan 1.20 nan 1.22 nan 1.24 nan 1.26 nan 1.28 nan 1.30 nan 1.32 nan 1.34 nan 1.36 nan 1.38 nan 1.40 nan 1.42 nan 1.44 nan 1.46 nan 1.48 nan 1.50 nan 1.52 nan 1.54 nan 1.56 nan 1.58 nan 1.60 nan 1.62 nan 1.64 nan 1.66 nan 1.68 nan 1.70 nan 1.72 nan 1.74 nan 1.76 nan 1.78 nan 1.80 nan 1.82 nan 1.84 nan 1.86 nan 1.88 nan 1.90 nan 1.92 nan 1.94 nan 1.96 nan 1.98 nan 2.00 nan 2.02 nan 2.04 nan 2.06 nan 2.08 nan 2.10 nan 2.12 nan 2.14 nan 2.16 nan 2.18 nan 2.20 nan 2.22 nan 2.24 nan 2.26 nan 2.28 nan 2.30 1.446001073e+01 2.32 1.354092105e+01 2.34 1.268528104e+01 2.36 1.188796728e+01 2.38 1.114508673e+01 2.40 1.045178843e+01 2.42 9.803813802e+00 2.44 9.198234843e+00 2.46 8.632901242e+00 2.48 8.104660813e+00 2.50 7.610812495e+00 2.52 7.149339735e+00 2.54 6.718159930e+00 2.56 6.314272480e+00 2.58 5.935590745e+00 2.60 5.580069432e+00 2.62 5.246437003e+00 2.64 4.933229362e+00 2.66 4.639080508e+00 2.68 4.362662835e+00 2.70 4.103143645e+00 2.72 3.859865301e+00 2.74 3.630839949e+00 2.76 3.414547328e+00 2.78 3.210126820e+00 2.80 3.016865171e+00 2.82 2.834647336e+00 2.84 2.662742119e+00 2.86 2.500155168e+00 2.88 2.346265586e+00 2.90 2.200537520e+00 2.92 2.062632355e+00 2.94 1.932475811e+00 2.96 1.809623057e+00 2.98 1.693342883e+00 3.00 1.583143586e+00 3.02 1.478673817e+00 3.04 1.379488628e+00 3.06 1.285378426e+00 3.08 1.196507539e+00 3.10 1.112601466e+00 3.12 1.033166307e+00 3.14 9.577926211e-01 3.16 8.862613628e-01 3.18 8.183672038e-01 3.20 7.538297318e-01 3.22 6.926758267e-01 3.24 6.350077307e-01 3.26 5.806587109e-01 3.28 5.293359829e-01 3.30 4.805040412e-01 3.32 4.340097412e-01 3.34 3.897327493e-01 3.36 3.475600340e-01 3.38 3.072517596e-01 3.40 2.686139141e-01 3.42 2.317047899e-01 3.44 1.964459516e-01 3.46 1.627555931e-01 3.48 1.305308020e-01 3.50 9.964550508e-02 3.52 7.003119390e-02 3.54 4.162501049e-02 3.56 1.436776120e-02 3.58 -1.179631610e-02 3.60 -3.691976867e-02 3.62 -6.094977835e-02 3.64 -8.352435682e-02 3.66 -1.046543352e-01 3.68 -1.243917443e-01 3.70 -1.427860427e-01 3.72 -1.600849962e-01 3.74 -1.766937892e-01 3.76 -1.926530414e-01 3.78 -2.079937827e-01 3.80 -2.227453334e-01 3.82 -2.369354065e-01 3.84 -2.505902029e-01 3.86 -2.637737354e-01 3.88 -2.765773601e-01 3.90 -2.888707712e-01 3.92 -3.005070200e-01 3.94 -3.115096613e-01 3.96 -3.219012457e-01 3.98 -3.317032497e-01 4.00 -3.409361354e-01 4.02 -3.496604161e-01 4.04 -3.579348251e-01 4.06 -3.657758102e-01 4.08 -3.731990317e-01 4.10 -3.802194058e-01 4.12 -3.868511438e-01 4.14 -3.931077906e-01 4.16 -3.990022593e-01 4.18 -4.045473968e-01 4.20 -4.098100930e-01 4.22 -4.148373683e-01 4.24 -4.196058801e-01 4.26 -4.240284990e-01 4.28 -4.281092539e-01 4.30 -4.318582157e-01 4.32 -4.352850289e-01 4.34 -4.383989325e-01 4.36 -4.412087801e-01 4.38 -4.437230592e-01 4.40 -4.460350704e-01 4.42 -4.482700643e-01 4.44 -4.504333977e-01 4.46 -4.525293642e-01 4.48 -4.545620249e-01 4.50 -4.565352204e-01 4.52 -4.584525828e-01 4.54 -4.603175466e-01 4.56 -4.621333591e-01 4.58 -4.639030904e-01 4.60 -4.656296425e-01 4.62 -4.673159292e-01 4.64 -4.690172838e-01 4.66 -4.707770372e-01 4.68 -4.725960848e-01 4.70 -4.744072368e-01 4.72 -4.760648728e-01 4.74 -4.775676795e-01 4.76 -4.789193874e-01 4.78 -4.801235895e-01 4.80 -4.811837481e-01 4.82 -4.821031996e-01 4.84 -4.828851610e-01 4.86 -4.835327342e-01 4.88 -4.840489116e-01 4.90 -4.844366880e-01 4.92 -4.847438655e-01 4.94 -4.850093459e-01 4.96 -4.852346710e-01 4.98 -4.854213118e-01 5.00 -4.855706717e-01 5.02 -4.856840899e-01 5.04 -4.857628444e-01 5.06 -4.858081545e-01 5.08 -4.858211842e-01 5.10 -4.858030441e-01 5.12 -4.857547943e-01 5.14 -4.856774466e-01 5.16 -4.855719667e-01 5.18 -4.854392765e-01 5.20 -4.852802559e-01 5.22 -4.850957447e-01 5.24 -4.848865447e-01 5.26 -4.846534213e-01 5.28 -4.843971051e-01 5.30 -4.841182935e-01 5.32 -4.838176523e-01 5.34 -4.834894811e-01 5.36 -4.830524636e-01 5.38 -4.824832142e-01 5.40 -4.817837538e-01 5.42 -4.809560548e-01 5.44 -4.800020432e-01 5.46 -4.789236002e-01 5.48 -4.777225630e-01 5.50 -4.764007268e-01 5.52 -4.749598459e-01 5.54 -4.734016350e-01 5.56 -4.717277703e-01 5.58 -4.699398909e-01 5.60 -4.680395997e-01 5.62 -4.660284648e-01 5.64 -4.639080202e-01 5.66 -4.616812964e-01 5.68 -4.594276447e-01 5.70 -4.571911703e-01 5.72 -4.549719060e-01 5.74 -4.527698750e-01 5.76 -4.505850916e-01 5.78 -4.484175618e-01 5.80 -4.462672831e-01 5.82 -4.441342457e-01 5.84 -4.420184325e-01 5.86 -4.399198195e-01 5.88 -4.378383762e-01 5.90 -4.357740660e-01 5.92 -4.337268467e-01 5.94 -4.316966702e-01 5.96 -4.296834838e-01 5.98 -4.276872295e-01 6.00 -4.257078449e-01