# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = Id2Na # 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 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 1.619508346e+04 1.20 1.381381481e+04 1.22 1.181780568e+04 1.24 1.013981090e+04 1.26 8.724765939e+03 1.28 7.527908673e+03 1.30 6.512926007e+03 1.32 5.649625695e+03 1.34 4.913609206e+03 1.36 4.284181398e+03 1.38 3.744612348e+03 1.40 3.280850361e+03 1.42 2.881291688e+03 1.44 2.536225927e+03 1.46 2.237487589e+03 1.48 1.978344802e+03 1.50 1.752956047e+03 1.52 1.556484620e+03 1.54 1.384934037e+03 1.56 1.234744062e+03 1.58 1.102985164e+03 1.60 9.871854600e+02 1.62 8.851854118e+02 1.64 7.951573192e+02 1.66 7.155420827e+02 1.68 6.450416235e+02 1.70 5.824538826e+02 1.72 5.267893641e+02 1.74 4.771934668e+02 1.76 4.329363188e+02 1.78 3.933623670e+02 1.80 3.579103857e+02 1.82 3.260966732e+02 1.84 2.974995689e+02 1.86 2.717552097e+02 1.88 2.485388283e+02 1.90 2.275689397e+02 1.92 2.085990850e+02 1.94 1.914135989e+02 1.96 1.758226827e+02 1.98 1.616666481e+02 2.00 1.487945093e+02 2.02 1.370699788e+02 2.04 1.263793316e+02 2.06 1.166205949e+02 2.08 1.077025218e+02 2.10 9.954392337e+01 2.12 9.207225514e+01 2.14 8.522509693e+01 2.16 7.894101825e+01 2.18 7.316766611e+01 2.20 6.785795918e+01 2.22 6.296927577e+01 2.24 5.846245017e+01 2.26 5.430391266e+01 2.28 5.046347085e+01 2.30 4.691280604e+01 2.32 4.362734612e+01 2.34 4.058367252e+01 2.36 3.776079646e+01 2.38 3.513991600e+01 2.40 3.270417375e+01 2.42 3.043833494e+01 2.44 2.832862600e+01 2.46 2.636258970e+01 2.48 2.452895819e+01 2.50 2.281755507e+01 2.52 2.121909876e+01 2.54 1.972521331e+01 2.56 1.832843964e+01 2.58 1.702233732e+01 2.60 1.579926649e+01 2.62 1.465384562e+01 2.64 1.358141034e+01 2.66 1.257703189e+01 2.68 1.163632214e+01 2.70 1.075518326e+01 2.72 9.929837159e+00 2.74 9.156789920e+00 2.76 8.432801145e+00 2.78 7.754857722e+00 2.80 7.120144192e+00 2.82 6.525999562e+00 2.84 5.969865720e+00 2.86 5.448893555e+00 2.88 4.961939647e+00 2.90 4.506868052e+00 2.92 4.081769138e+00 2.94 3.683753106e+00 2.96 3.312124793e+00 2.98 2.965379378e+00 3.00 2.641954645e+00 3.02 2.340381837e+00 3.04 2.059279541e+00 3.06 1.797348639e+00 3.08 1.553368185e+00 3.10 1.326192009e+00 3.12 1.114745878e+00 3.14 9.180289810e-01 3.16 7.351087829e-01 3.18 5.650060986e-01 3.20 4.069173272e-01 3.22 2.602383790e-01 3.24 1.242634148e-01 3.26 -1.657854420e-03 3.28 -1.181205613e-01 3.30 -2.256706163e-01 3.32 -3.248088802e-01 3.34 -4.159954522e-01 3.36 -4.996540019e-01 3.38 -5.761760732e-01 3.40 -6.459252854e-01 3.42 -7.092413602e-01 3.44 -7.664439110e-01 3.46 -8.178361407e-01 3.48 -8.637220096e-01 3.50 -9.043656801e-01 3.52 -9.400352089e-01 3.54 -9.709958738e-01 3.56 -9.975074962e-01 3.58 -1.019825893e+00 3.60 -1.038204030e+00 3.62 -1.052892413e+00 3.64 -1.064139156e+00 3.66 -1.072189746e+00 3.68 -1.077507452e+00 3.70 -1.080080698e+00 3.72 -1.080120627e+00 3.74 -1.077866663e+00 3.76 -1.073549547e+00 3.78 -1.067390574e+00 3.80 -1.059600815e+00 3.82 -1.050380383e+00 3.84 -1.039917744e+00 3.86 -1.028389135e+00 3.88 -1.015958086e+00 3.90 -1.002775087e+00 3.92 -9.889774070e-01 3.94 -9.746890666e-01 3.96 -9.600360733e-01 3.98 -9.451633697e-01 4.00 -9.300793779e-01 4.02 -9.148604824e-01 4.04 -8.995716624e-01 4.06 -8.842668574e-01 4.08 -8.689911231e-01 4.10 -8.537807438e-01 4.12 -8.386640013e-01 4.14 -8.236624272e-01 4.16 -8.087917649e-01 4.18 -7.940628926e-01 4.20 -7.794826921e-01 4.22 -7.650548495e-01 4.24 -7.507805786e-01 4.26 -7.366592591e-01 4.28 -7.226889883e-01 4.30 -7.088670431e-01 4.32 -6.951902567e-01 4.34 -6.816553129e-01 4.36 -6.682589650e-01 4.38 -6.549981863e-01 4.40 -6.418702614e-01 4.42 -6.288728265e-01 4.44 -6.160038689e-01 4.46 -6.032616936e-01 4.48 -5.906448674e-01 4.50 -5.783833586e-01 4.52 -5.662764253e-01 4.54 -5.542333189e-01 4.56 -5.422623450e-01 4.58 -5.303740056e-01 4.60 -5.185713687e-01 4.62 -5.068588100e-01 4.64 -4.952395141e-01 4.66 -4.837155130e-01 4.68 -4.722878115e-01 4.70 -4.609565145e-01 4.72 -4.497209565e-01 4.74 -4.385798319e-01 4.76 -4.275313259e-01 4.78 -4.165732448e-01 4.80 -4.057031436e-01 4.82 -3.949184520e-01 4.84 -3.842165963e-01 4.86 -3.735951155e-01 4.88 -3.630517722e-01 4.90 -3.525846556e-01 4.92 -3.421922769e-01 4.94 -3.318736541e-01 4.96 -3.216283045e-01 4.98 -3.114562013e-01 5.00 -3.013586982e-01 5.02 -2.913374733e-01 5.04 -2.813949692e-01 5.06 -2.715344058e-01 5.08 -2.617597803e-01 5.10 -2.520758530e-01 5.12 -2.424881212e-01 5.14 -2.330027797e-01 5.16 -2.236266693e-01 5.18 -2.143672151e-01 5.20 -2.052323539e-01 5.22 -1.962304528e-01 5.24 -1.873702205e-01 5.26 -1.786606125e-01 5.28 -1.701107310e-01 5.30 -1.617297223e-01 5.32 -1.535266724e-01 5.34 -1.455105030e-01 5.36 -1.376898685e-01 5.38 -1.300730569e-01 5.40 -1.226678954e-01 5.42 -1.154816615e-01 5.44 -1.085210015e-01 5.46 -1.017918580e-01 5.48 -9.529940587e-02 5.50 -8.904799840e-02 5.52 -8.304112442e-02 5.54 -7.728137592e-02 5.56 -7.177042690e-02 5.58 -6.650902343e-02 5.60 -6.154151481e-02 5.62 -5.698520644e-02 5.64 -5.265202373e-02 5.66 -4.854114907e-02 5.68 -4.465083139e-02 5.70 -4.097839342e-02 5.72 -3.752029420e-02 5.74 -3.427219695e-02 5.76 -3.122904127e-02 5.78 -2.838511852e-02 5.80 -2.573414926e-02 5.82 -2.326936177e-02 5.84 -2.098357049e-02 5.86 -1.886925366e-02 5.88 -1.691862890e-02 5.90 -1.512372636e-02 5.92 -1.347645838e-02 5.94 -1.196868523e-02 5.96 -1.059227637e-02 5.98 -9.339166888e-03 6.00 -8.201408690e-03