# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Byggmastar-J-Nagel-M-Albe-K-et-al--Fe-O # implementation = 2019--Byggmastar-J--Fe-O--LAMMPS--ipr1 # composition = FeO2 # 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 8.762605542e+02 0.72 7.810407540e+02 0.74 6.970439823e+02 0.76 6.224331244e+02 0.78 5.558953541e+02 0.80 4.968526770e+02 0.82 4.442482788e+02 0.84 3.969563316e+02 0.86 3.545058448e+02 0.88 3.165462763e+02 0.90 2.823108922e+02 0.92 2.512099133e+02 0.94 2.230954386e+02 0.96 1.979455404e+02 0.98 1.755334305e+02 1.00 1.554423358e+02 1.02 1.373987695e+02 1.04 1.212088731e+02 1.06 1.067758122e+02 1.08 9.402780612e+01 1.10 8.293844439e+01 1.12 7.331697121e+01 1.14 6.493149685e+01 1.16 5.763695986e+01 1.18 5.121996027e+01 1.20 4.548306798e+01 1.22 4.029171398e+01 1.24 3.559379504e+01 1.26 3.135726085e+01 1.28 2.756135470e+01 1.30 2.419585863e+01 1.32 2.125042178e+01 1.34 1.864214830e+01 1.36 1.633641580e+01 1.38 1.431429562e+01 1.40 1.255548303e+01 1.42 1.102420398e+01 1.44 9.645379670e+00 1.46 8.396330865e+00 1.48 7.260743563e+00 1.50 6.226720307e+00 1.52 5.284585287e+00 1.54 4.425797509e+00 1.56 3.642780394e+00 1.58 2.928042939e+00 1.60 2.275000143e+00 1.62 1.678122869e+00 1.64 1.127770234e+00 1.66 6.055632088e-01 1.68 8.848078635e-02 1.70 -4.102788426e-01 1.72 -8.670263396e-01 1.74 -1.282110344e+00 1.76 -1.680499579e+00 1.78 -2.062624547e+00 1.80 -2.428585985e+00 1.82 -2.779524559e+00 1.84 -3.117447995e+00 1.86 -3.439450729e+00 1.88 -3.741278294e+00 1.90 -4.017181168e+00 1.92 -4.259749306e+00 1.94 -4.460350358e+00 1.96 -4.610443917e+00 1.98 -4.703686796e+00 2.00 -4.742098481e+00 2.02 -4.762824256e+00 2.04 -4.775533157e+00 2.06 -4.781621313e+00 2.08 -4.781392954e+00 2.10 -4.775757896e+00 2.12 -4.765131775e+00 2.14 -4.749904238e+00 2.16 -4.730440524e+00 2.18 -4.707082939e+00 2.20 -4.680152234e+00 2.22 -4.649948900e+00 2.24 -4.616754375e+00 2.26 -4.580832186e+00 2.28 -4.542429014e+00 2.30 -4.501775695e+00 2.32 -4.459088167e+00 2.34 -4.414568355e+00 2.36 -4.368405003e+00 2.38 -4.320774462e+00 2.40 -4.271841428e+00 2.42 -4.221759638e+00 2.44 -4.170672524e+00 2.46 -4.118713827e+00 2.48 -4.066008186e+00 2.50 -4.012671676e+00 2.52 -3.958812329e+00 2.54 -3.904530615e+00 2.56 -3.849919903e+00 2.58 -3.795066889e+00 2.60 -3.740052003e+00 2.62 -3.684949789e+00 2.64 -3.629829266e+00 2.66 -3.574754267e+00 2.68 -3.519783757e+00 2.70 -3.464972136e+00 2.72 -3.410369518e+00 2.74 -3.356022001e+00 2.76 -3.301971914e+00 2.78 -3.248258059e+00 2.80 -3.194915927e+00 2.82 -3.141977914e+00 2.84 -3.089473510e+00 2.86 -3.037429493e+00 2.88 -2.985870097e+00 2.90 -2.934817180e+00 2.92 -2.884290377e+00 2.94 -2.834307244e+00 2.96 -2.784883401e+00 2.98 -2.736032651e+00 3.00 -2.687767110e+00 3.02 -2.623974295e+00 3.04 -2.529661657e+00 3.06 -2.406639599e+00 3.08 -2.256885543e+00 3.10 -2.082555803e+00 3.12 -1.886007391e+00 3.14 -1.669846486e+00 3.16 -1.437038495e+00 3.18 -1.191151191e+00 3.20 -9.368731204e-01 3.22 -6.810755992e-01 3.24 -4.348700919e-01 3.26 -2.171955345e-01 3.28 -5.915928561e-02 3.30 1.517935067e-11 3.32 0.000000000e+00 3.34 0.000000000e+00 3.36 0.000000000e+00 3.38 0.000000000e+00 3.40 0.000000000e+00 3.42 0.000000000e+00 3.44 0.000000000e+00 3.46 0.000000000e+00 3.48 0.000000000e+00 3.50 0.000000000e+00 3.52 0.000000000e+00 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00