# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Sivaraman-G-Csanyi-G-Vazquez-Mayagoitia-A-et-al--Hf-O # implementation = 2022--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 2024-11-27 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 6.022704076e+02 0.92 5.582487047e+02 0.94 5.193078230e+02 0.96 4.841160928e+02 0.98 4.518832203e+02 1.00 4.223707188e+02 1.02 3.954617200e+02 1.04 3.708496121e+02 1.06 3.480635303e+02 1.08 3.263139504e+02 1.10 3.057612322e+02 1.12 2.861953266e+02 1.14 2.677619878e+02 1.16 2.507936692e+02 1.18 2.344478602e+02 1.20 2.186217640e+02 1.22 2.034424654e+02 1.24 1.888474357e+02 1.26 1.748885627e+02 1.28 1.616460683e+02 1.30 1.493052061e+02 1.32 1.379541773e+02 1.34 1.274657983e+02 1.36 1.180290958e+02 1.38 1.096634328e+02 1.40 1.020541627e+02 1.42 9.514647882e+01 1.44 8.871689074e+01 1.46 8.259197333e+01 1.48 7.655348789e+01 1.50 7.064901678e+01 1.52 6.492213645e+01 1.54 5.940949804e+01 1.56 5.399526265e+01 1.58 4.851888031e+01 1.60 4.305225396e+01 1.62 3.773884009e+01 1.64 3.265496745e+01 1.66 2.785692549e+01 1.68 2.338890320e+01 1.70 1.929039020e+01 1.72 1.558510041e+01 1.74 1.229037387e+01 1.76 9.387406996e+00 1.78 6.840816479e+00 1.80 4.465636957e+00 1.82 2.245450611e+00 1.84 1.823857812e-01 1.86 -1.722710034e+00 1.88 -3.469130954e+00 1.90 -5.053965035e+00 1.92 -6.469150615e+00 1.94 -7.702360289e+00 1.96 -8.857032373e+00 1.98 -9.988695655e+00 2.00 -1.109167962e+01 2.02 -1.217871100e+01 2.04 -1.326555136e+01 2.06 -1.434427206e+01 2.08 -1.540680574e+01 2.10 -1.643654531e+01 2.12 -1.738645450e+01 2.14 -1.824644385e+01 2.16 -1.901270649e+01 2.18 -1.969464188e+01 2.20 -2.032286034e+01 2.22 -2.090607043e+01 2.24 -2.145523980e+01 2.26 -2.198439235e+01 2.28 -2.250919731e+01 2.30 -2.304448660e+01 2.32 -2.360094954e+01 2.34 -2.418173482e+01 2.36 -2.478012288e+01 2.38 -2.537960061e+01 2.40 -2.595711621e+01 2.42 -2.648876318e+01 2.44 -2.695552882e+01 2.46 -2.735259299e+01 2.48 -2.771081594e+01 2.50 -2.803946718e+01 2.52 -2.836344601e+01 2.54 -2.870676816e+01 2.56 -2.907045846e+01 2.58 -2.945239903e+01 2.60 -2.984821878e+01 2.62 -3.025228983e+01 2.64 -3.065703367e+01 2.66 -3.106042522e+01 2.68 -3.146422336e+01 2.70 -3.187289538e+01 2.72 -3.229226040e+01 2.74 -3.272738234e+01 2.76 -3.318045413e+01 2.78 -3.364951113e+01 2.80 -3.412844982e+01 2.82 -3.460821573e+01 2.84 -3.507855416e+01 2.86 -3.552963600e+01 2.88 -3.595312416e+01 2.90 -3.634259436e+01 2.92 -3.669346513e+01 2.94 -3.700266674e+01 2.96 -3.726823688e+01 2.98 -3.748894831e+01 3.00 -3.766400397e+01 3.02 -3.779279531e+01 3.04 -3.787470877e+01 3.06 -3.790896897e+01 3.08 -3.791320590e+01 3.10 -3.791336692e+01 3.12 -3.790941624e+01 3.14 -3.790107748e+01 3.16 -3.788802875e+01 3.18 -3.786991151e+01 3.20 -3.784634841e+01 3.22 -3.781696872e+01 3.24 -3.778143883e+01 3.26 -3.773949447e+01 3.28 -3.769097106e+01 3.30 -3.763582869e+01 3.32 -3.757416874e+01 3.34 -3.750624032e+01 3.36 -3.743243583e+01 3.38 -3.735327596e+01 3.40 -3.726938598e+01 3.42 -3.718146552e+01 3.44 -3.709025479e+01 3.46 -3.699650042e+01 3.48 -3.690532544e+01 3.50 -3.682620196e+01 3.52 -3.675910550e+01 3.54 -3.670346269e+01 3.56 -3.665845812e+01 3.58 -3.662306078e+01 3.60 -3.659606789e+01 3.62 -3.657616457e+01 3.64 -3.656199665e+01 3.66 -3.655225191e+01 3.68 -3.654574298e+01 3.70 -3.654148342e+01 3.72 -3.653874680e+01 3.74 -3.653709967e+01 3.76 -3.653640156e+01 3.78 -3.653677100e+01 3.80 -3.653852234e+01 3.82 -3.654208470e+01 3.84 -3.654791699e+01 3.86 -3.655643225e+01 3.88 -3.656794045e+01 3.90 -3.658261294e+01 3.92 -3.660046717e+01 3.94 -3.662136737e+01 3.96 -3.664503676e+01 3.98 -3.667107737e+01 4.00 -3.669899516e+01 4.02 -3.672836525e+01 4.04 -3.675885675e+01 4.06 -3.679004093e+01 4.08 -3.682150407e+01 4.10 -3.685288364e+01 4.12 -3.688388369e+01 4.14 -3.691427069e+01 4.16 -3.694385258e+01 4.18 -3.697244523e+01 4.20 -3.699983105e+01 4.22 -3.702571541e+01 4.24 -3.704968614e+01 4.26 -3.707118129e+01 4.28 -3.708946949e+01 4.30 -3.710364608e+01 4.32 -3.711264633e+01 4.34 -3.711629276e+01 4.36 -3.711969620e+01 4.38 -3.712296260e+01 4.40 -3.712520474e+01 4.42 -3.712566205e+01 4.44 -3.712375348e+01 4.46 -3.711911290e+01 4.48 -3.711160238e+01 4.50 -3.710130285e+01 4.52 -3.708848479e+01 4.54 -3.707356458e+01 4.56 -3.705705389e+01 4.58 -3.703950887e+01 4.60 -3.702148499e+01 4.62 -3.700350100e+01 4.64 -3.698601352e+01 4.66 -3.696940194e+01 4.68 -3.695396204e+01 4.70 -3.693990639e+01 4.72 -3.692736942e+01 4.74 -3.691641525e+01 4.76 -3.690704692e+01 4.78 -3.689921607e+01 4.80 -3.689283236e+01 4.82 -3.688777253e+01 4.84 -3.688388890e+01 4.86 -3.688101751e+01 4.88 -3.687898605e+01 4.90 -3.687762173e+01 4.92 -3.687675942e+01 4.94 -3.687625006e+01 4.96 -3.687596967e+01 4.98 -3.687582884e+01 5.00 -3.687578292e+01 5.02 -3.687578292e+01 5.04 -3.687578292e+01 5.06 -3.687578292e+01 5.08 -3.687578292e+01 5.10 -3.687578292e+01 5.12 -3.687578292e+01 5.14 -3.687578292e+01 5.16 -3.687578292e+01 5.18 -3.687578292e+01 5.20 -3.687578292e+01 5.22 -3.687578292e+01 5.24 -3.687578292e+01 5.26 -3.687578292e+01 5.28 -3.687578292e+01 5.30 -3.687578292e+01 5.32 -3.687578292e+01 5.34 -3.687578292e+01 5.36 -3.687578292e+01 5.38 -3.687578292e+01 5.40 -3.687578292e+01 5.42 -3.687578292e+01 5.44 -3.687578292e+01 5.46 -3.687578292e+01 5.48 -3.687578292e+01 5.50 -3.687578292e+01 5.52 -3.687578292e+01 5.54 -3.687578292e+01 5.56 -3.687578292e+01 5.58 -3.687578292e+01 5.60 -3.687578292e+01 5.62 -3.687578292e+01 5.64 -3.687578292e+01 5.66 -3.687578292e+01 5.68 -3.687578292e+01 5.70 -3.687578292e+01 5.72 -3.687578292e+01 5.74 -3.687578292e+01 5.76 -3.687578292e+01 5.78 -3.687578292e+01 5.80 -3.687578292e+01 5.82 -3.687578292e+01 5.84 -3.687578292e+01 5.86 -3.687578292e+01 5.88 -3.687578292e+01 5.90 -3.687578292e+01 5.92 -3.687578292e+01 5.94 -3.687578292e+01 5.96 -3.687578292e+01 5.98 -3.687578292e+01 6.00 -3.687578292e+01