# 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 = Br2F # 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 8.447578246e+02 1.10 7.908881045e+02 1.12 7.410061869e+02 1.14 6.947650854e+02 1.16 6.518552856e+02 1.18 6.119857666e+02 1.20 5.749047042e+02 1.22 5.403814060e+02 1.24 5.082005157e+02 1.26 4.781802193e+02 1.28 4.501490908e+02 1.30 4.239509278e+02 1.32 3.994478621e+02 1.34 3.765177348e+02 1.36 3.550452019e+02 1.38 3.349231453e+02 1.40 3.160579546e+02 1.42 2.983602562e+02 1.44 2.817527003e+02 1.46 2.661558890e+02 1.48 2.515050482e+02 1.50 2.377383901e+02 1.52 2.247952943e+02 1.54 2.126199157e+02 1.56 2.011599094e+02 1.58 1.903641105e+02 1.60 1.801891979e+02 1.62 1.705941858e+02 1.64 1.615410869e+02 1.66 1.529923233e+02 1.68 1.449159188e+02 1.70 1.372823448e+02 1.72 1.300624794e+02 1.74 1.232324513e+02 1.76 1.167693578e+02 1.78 1.106517537e+02 1.80 1.048595079e+02 1.82 9.937450264e+01 1.84 9.418084741e+01 1.86 8.926246494e+01 1.88 8.460508121e+01 1.90 8.019204706e+01 1.92 7.601393628e+01 1.94 7.205869268e+01 1.96 6.831423725e+01 1.98 6.476911854e+01 2.00 6.141124234e+01 2.02 5.823171529e+01 2.04 5.522051499e+01 2.06 5.236788575e+01 2.08 4.966451816e+01 2.10 4.710154571e+01 2.12 4.467010713e+01 2.14 4.236237364e+01 2.16 4.017036881e+01 2.18 3.808817187e+01 2.20 3.610956428e+01 2.22 3.422835097e+01 2.24 3.243886532e+01 2.26 3.073594019e+01 2.28 2.911487430e+01 2.30 2.757139502e+01 2.32 2.610161855e+01 2.34 2.470200862e+01 2.36 2.336933486e+01 2.38 2.210063190e+01 2.40 2.089316024e+01 2.42 1.974436965e+01 2.44 1.865128521e+01 2.46 1.761211962e+01 2.48 1.662506390e+01 2.50 1.568795567e+01 2.52 1.479871521e+01 2.54 1.395532792e+01 2.56 1.315573888e+01 2.58 1.239736556e+01 2.60 1.167934731e+01 2.62 1.099965608e+01 2.64 1.035654401e+01 2.66 9.748165901e+00 2.68 9.171955724e+00 2.70 8.627229938e+00 2.72 8.112220349e+00 2.74 7.625226315e+00 2.76 7.164615197e+00 2.78 6.728823611e+00 2.80 6.316359250e+00 2.82 5.925803052e+00 2.84 5.555811435e+00 2.86 5.205118363e+00 2.88 4.872536978e+00 2.90 4.556960602e+00 2.92 4.257362939e+00 2.94 3.972797345e+00 2.96 3.702395114e+00 2.98 3.445294871e+00 3.00 3.200742992e+00 3.02 2.968235252e+00 3.04 2.747166411e+00 3.06 2.536989900e+00 3.08 2.337211253e+00 3.10 2.147381409e+00 3.12 1.967090066e+00 3.14 1.795959265e+00 3.16 1.633637360e+00 3.18 1.479793483e+00 3.20 1.334112615e+00 3.22 1.196291319e+00 3.24 1.066034164e+00 3.26 9.430508711e-01 3.28 8.270541333e-01 3.30 7.177581039e-01 3.32 6.148774841e-01 3.34 5.181271530e-01 3.36 4.272222521e-01 3.38 3.412503081e-01 3.40 2.606466673e-01 3.42 1.851825737e-01 3.44 1.144741683e-01 3.46 4.818387857e-02 3.48 -1.379685017e-02 3.50 -7.175147141e-02 3.52 -1.259491733e-01 3.54 -1.766445487e-01 3.56 -2.240773186e-01 3.58 -2.684721312e-01 3.60 -3.100384605e-01 3.62 -3.489706161e-01 3.64 -3.854478787e-01 3.66 -4.196347650e-01 3.68 -4.516844420e-01 3.70 -4.818982528e-01 3.72 -5.101960610e-01 3.74 -5.366939403e-01 3.76 -5.614960469e-01 3.78 -5.846950179e-01 3.80 -6.063729961e-01 3.82 -6.266026776e-01 3.84 -6.454483610e-01 3.86 -6.629669781e-01 3.88 -6.792090864e-01 3.90 -6.942198089e-01 3.92 -7.080397078e-01 3.94 -7.207055822e-01 3.96 -7.322511823e-01 3.98 -7.427078377e-01 4.00 -7.521049976e-01 4.02 -7.604706849e-01 4.04 -7.678318686e-01 4.06 -7.742147579e-01 4.08 -7.796450280e-01 4.10 -7.841479832e-01 4.12 -7.877486662e-01 4.14 -7.904719239e-01 4.16 -7.923424364e-01 4.18 -7.933847184e-01 4.20 -7.936231013e-01 4.22 -7.932938829e-01 4.24 -7.922287335e-01 4.26 -7.903791302e-01 4.28 -7.877774805e-01 4.30 -7.844544628e-01 4.32 -7.804391674e-01 4.34 -7.757592366e-01 4.36 -7.704410057e-01 4.38 -7.645096422e-01 4.40 -7.579892834e-01 4.42 -7.509031721e-01 4.44 -7.432737887e-01 4.46 -7.351229796e-01 4.48 -7.264720805e-01 4.50 -7.173420340e-01 4.52 -7.077535007e-01 4.54 -6.977269624e-01 4.56 -6.872828178e-01 4.58 -6.764414683e-01 4.60 -6.652233942e-01 4.62 -6.536492212e-01 4.64 -6.417397757e-01 4.66 -6.295161283e-01 4.68 -6.169996272e-01 4.70 -6.042119190e-01 4.72 -5.911749586e-01 4.74 -5.779110074e-01 4.76 -5.644426211e-01 4.78 -5.507926262e-01 4.80 -5.369840875e-01 4.82 -5.230402654e-01 4.84 -5.089845655e-01 4.86 -4.948404806e-01 4.88 -4.806315259e-01 4.90 -4.663811687e-01 4.92 -4.521127542e-01 4.94 -4.378494279e-01 4.96 -4.236140551e-01 4.98 -4.094291410e-01 5.00 -3.953167490e-01 5.02 -3.812984217e-01 5.04 -3.673951028e-01 5.06 -3.536270631e-01 5.08 -3.400138294e-01 5.10 -3.265741182e-01 5.12 -3.133257752e-01 5.14 -3.002857198e-01 5.16 -2.874698957e-01 5.18 -2.748932287e-01 5.20 -2.625695906e-01 5.22 -2.505117699e-01 5.24 -2.387314496e-01 5.26 -2.272391918e-01 5.28 -2.160444286e-01 5.30 -2.051554595e-01 5.32 -1.945794558e-01 5.34 -1.843224693e-01 5.36 -1.743894485e-01 5.38 -1.647842578e-01 5.40 -1.555097037e-01 5.42 -1.465675633e-01 5.44 -1.379586184e-01 5.46 -1.296826920e-01 5.48 -1.217386883e-01 5.50 -1.141246355e-01 5.52 -1.068377311e-01 5.54 -9.987438816e-02 5.56 -9.323028450e-02 5.58 -8.690041212e-02 5.60 -8.087912797e-02 5.62 -7.516020519e-02 5.64 -6.973688475e-02 5.66 -6.460192706e-02 5.68 -5.974766341e-02 5.70 -5.516604696e-02 5.72 -5.084870300e-02 5.74 -4.678697834e-02 5.76 -4.297198963e-02 5.78 -3.939467034e-02 5.80 -3.604581627e-02 5.82 -3.291612944e-02 5.84 -2.999626016e-02 5.86 -2.727684721e-02 5.88 -2.474855586e-02 5.90 -2.240211380e-02 5.92 -2.022834473e-02 5.94 -1.821819959e-02 5.96 -1.643068988e-02 5.98 -1.481231665e-02 6.00 -1.331695948e-02