# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Sivaraman-G-Gallington-L-Krishnamoorthy-A-N-et-al--Hf-O # implementation = 2021--Sivaraman-G--Hf-O--LAMMPS--ipr1 # composition = 7228 # 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 2022-12-14 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 1.032099110e+02 0.80 9.558983667e+01 0.82 8.872393479e+01 0.84 8.260838184e+01 0.86 7.710626800e+01 0.88 7.212005574e+01 0.90 6.742527794e+01 0.92 6.296277371e+01 0.94 5.879562077e+01 0.96 5.499344821e+01 0.98 5.149610931e+01 1.00 4.838581689e+01 1.02 4.563345219e+01 1.04 4.316115122e+01 1.06 4.086067320e+01 1.08 3.870730416e+01 1.10 3.665369534e+01 1.12 3.473775538e+01 1.14 3.294068741e+01 1.16 3.120705111e+01 1.18 2.953967959e+01 1.20 2.804599727e+01 1.22 2.676994816e+01 1.24 2.569469837e+01 1.26 2.479742877e+01 1.28 2.402150189e+01 1.30 2.330880968e+01 1.32 2.260031360e+01 1.34 2.186189440e+01 1.36 2.115240564e+01 1.38 2.048914718e+01 1.40 1.986960155e+01 1.42 1.929050653e+01 1.44 1.874997762e+01 1.46 1.822643331e+01 1.48 1.768845329e+01 1.50 1.710135205e+01 1.52 1.642444983e+01 1.54 1.562184055e+01 1.56 1.467315221e+01 1.58 1.359559845e+01 1.60 1.244185303e+01 1.62 1.129710835e+01 1.64 1.019084060e+01 1.66 9.140713026e+00 1.68 8.159406629e+00 1.70 7.253932885e+00 1.72 6.426938344e+00 1.74 5.679084232e+00 1.76 5.013050059e+00 1.78 4.432468617e+00 1.80 3.940591144e+00 1.82 3.538639481e+00 1.84 3.221283820e+00 1.86 2.960714975e+00 1.88 2.717529477e+00 1.90 2.438992750e+00 1.92 2.064529848e+00 1.94 1.550074757e+00 1.96 8.904230980e-01 1.98 1.224478459e-01 2.00 -6.929423231e-01 2.02 -1.489520921e+00 2.04 -2.217242956e+00 2.06 -2.852287608e+00 2.08 -3.387480794e+00 2.10 -3.828699776e+00 2.12 -4.194670740e+00 2.14 -4.496145245e+00 2.16 -4.744310582e+00 2.18 -4.951678682e+00 2.20 -5.131015455e+00 2.22 -5.293831596e+00 2.24 -5.448838350e+00 2.26 -5.600970680e+00 2.28 -5.751434424e+00 2.30 -5.898778229e+00 2.32 -6.040510604e+00 2.34 -6.174586423e+00 2.36 -6.300256860e+00 2.38 -6.418137722e+00 2.40 -6.529659662e+00 2.42 -6.636189357e+00 2.44 -6.738074103e+00 2.46 -6.833820741e+00 2.48 -6.921941057e+00 2.50 -7.002986470e+00 2.52 -7.078027829e+00 2.54 -7.148539997e+00 2.56 -7.216350089e+00 2.58 -7.283526423e+00 2.60 -7.352210005e+00 2.62 -7.424171352e+00 2.64 -7.498366106e+00 2.66 -7.572488825e+00 2.68 -7.643766154e+00 2.70 -7.709020191e+00 2.72 -7.764814203e+00 2.74 -7.807656688e+00 2.76 -7.834223294e+00 2.78 -7.841551420e+00 2.80 -7.827170839e+00 2.82 -7.789151719e+00 2.84 -7.726072775e+00 2.86 -7.636930445e+00 2.88 -7.521021054e+00 2.90 -7.377831015e+00 2.92 -7.206966781e+00 2.94 -7.008149000e+00 2.96 -6.781286148e+00 2.98 -6.526632400e+00 3.00 -6.245021899e+00 3.02 -5.940095817e+00 3.04 -5.616368553e+00 3.06 -5.277664135e+00 3.08 -4.929283808e+00 3.10 -4.577863971e+00 3.12 -4.230981018e+00 3.14 -3.896535423e+00 3.16 -3.582010579e+00 3.18 -3.293745867e+00 3.20 -3.036368491e+00 3.22 -2.812490359e+00 3.24 -2.622708534e+00 3.26 -2.465875743e+00 3.28 -2.339554769e+00 3.30 -2.240549744e+00 3.32 -2.165416921e+00 3.34 -2.110886215e+00 3.36 -2.074159021e+00 3.38 -2.053076898e+00 3.40 -2.046174570e+00 3.42 -2.052639229e+00 3.44 -2.072199381e+00 3.46 -2.104964233e+00 3.48 -2.150702298e+00 3.50 -2.208264184e+00 3.52 -2.277068683e+00 3.54 -2.356230336e+00 3.56 -2.444505039e+00 3.58 -2.540302636e+00 3.60 -2.641737370e+00 3.62 -2.746712452e+00 3.64 -2.853029209e+00 3.66 -2.958507354e+00 3.68 -3.061101834e+00 3.70 -3.159003442e+00 3.72 -3.250714149e+00 3.74 -3.335092570e+00 3.76 -3.411369197e+00 3.78 -3.479134259e+00 3.80 -3.538303333e+00 3.82 -3.589067010e+00 3.84 -3.631831352e+00 3.86 -3.667155565e+00 3.88 -3.695692425e+00 3.90 -3.718135673e+00 3.92 -3.735177169e+00 3.94 -3.747475052e+00 3.96 -3.755632931e+00 3.98 -3.760189104e+00 4.00 -3.761614134e+00 4.02 -3.761614134e+00 4.04 -3.761614134e+00 4.06 -3.761614134e+00 4.08 -3.761614134e+00 4.10 -3.761614134e+00 4.12 -3.761614134e+00 4.14 -3.761614134e+00 4.16 -3.761614134e+00 4.18 -3.761614134e+00 4.20 -3.761614134e+00 4.22 -3.761614134e+00 4.24 -3.761614134e+00 4.26 -3.761614134e+00 4.28 -3.761614134e+00 4.30 -3.761614134e+00 4.32 -3.761614134e+00 4.34 -3.761614134e+00 4.36 -3.761614134e+00 4.38 -3.761614134e+00 4.40 -3.761614134e+00 4.42 -3.761614134e+00 4.44 -3.761614134e+00 4.46 -3.761614134e+00 4.48 -3.761614134e+00 4.50 -3.761614134e+00 4.52 -3.761614134e+00 4.54 -3.761614134e+00 4.56 -3.761614134e+00 4.58 -3.761614134e+00 4.60 -3.761614134e+00 4.62 -3.761614134e+00 4.64 -3.761614134e+00 4.66 -3.761614134e+00 4.68 -3.761614134e+00 4.70 -3.761614134e+00 4.72 -3.761614134e+00 4.74 -3.761614134e+00 4.76 -3.761614134e+00 4.78 -3.761614134e+00 4.80 -3.761614134e+00 4.82 -3.761614134e+00 4.84 -3.761614134e+00 4.86 -3.761614134e+00 4.88 -3.761614134e+00 4.90 -3.761614134e+00 4.92 -3.761614134e+00 4.94 -3.761614134e+00 4.96 -3.761614134e+00 4.98 -3.761614134e+00 5.00 -3.761614134e+00 5.02 -3.761614134e+00 5.04 -3.761614134e+00 5.06 -3.761614134e+00 5.08 -3.761614134e+00 5.10 -3.761614134e+00 5.12 -3.761614134e+00 5.14 -3.761614134e+00 5.16 -3.761614134e+00 5.18 -3.761614134e+00 5.20 -3.761614134e+00 5.22 -3.761614134e+00 5.24 -3.761614134e+00 5.26 -3.761614134e+00 5.28 -3.761614134e+00 5.30 -3.761614134e+00 5.32 -3.761614134e+00 5.34 -3.761614134e+00 5.36 -3.761614134e+00 5.38 -3.761614134e+00 5.40 -3.761614134e+00 5.42 -3.761614134e+00 5.44 -3.761614134e+00 5.46 -3.761614134e+00 5.48 -3.761614134e+00 5.50 -3.761614134e+00 5.52 -3.761614134e+00 5.54 -3.761614134e+00 5.56 -3.761614134e+00 5.58 -3.761614134e+00 5.60 -3.761614134e+00 5.62 -3.761614134e+00 5.64 -3.761614134e+00 5.66 -3.761614134e+00 5.68 -3.761614134e+00 5.70 -3.761614134e+00 5.72 -3.761614134e+00 5.74 -3.761614134e+00 5.76 -3.761614134e+00 5.78 -3.761614134e+00 5.80 -3.761614134e+00 5.82 -3.761614134e+00 5.84 -3.761614134e+00 5.86 -3.761614134e+00 5.88 -3.761614134e+00 5.90 -3.761614134e+00 5.92 -3.761614134e+00 5.94 -3.761614134e+00 5.96 -3.761614134e+00 5.98 -3.761614134e+00 6.00 -3.761614134e+00