# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Gao-H-Otero-de-la-Roza-A-Aouadi-S-M-et-al--AgTaO3 # implementation = 2013--Gao-H--AgTaO3--LAMMPS--ipr2 # composition = AgO2 # 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 2.307382701e+02 1.08 2.149718084e+02 1.10 2.004132440e+02 1.12 1.869587785e+02 1.14 1.745145435e+02 1.16 1.629955432e+02 1.18 1.523248410e+02 1.20 1.421889645e+02 1.22 1.318929326e+02 1.24 1.216069845e+02 1.26 1.115105396e+02 1.28 1.017369269e+02 1.30 9.238281534e+01 1.32 8.351557511e+01 1.34 7.517909274e+01 1.36 6.739842925e+01 1.38 6.018360198e+01 1.40 5.353269293e+01 1.42 4.743442964e+01 1.44 4.187034399e+01 1.46 3.681658578e+01 1.48 3.224544799e+01 1.50 2.812664643e+01 1.52 2.442838742e+01 1.54 2.111825030e+01 1.56 1.816390749e+01 1.58 1.553370177e+01 1.60 1.319709809e+01 1.62 1.112502616e+01 1.64 9.290128164e+00 1.66 7.666925394e+00 1.68 6.231916222e+00 1.70 4.963616891e+00 1.72 3.842555608e+00 1.74 2.851229346e+00 1.76 1.974031718e+00 1.78 1.197159263e+00 1.80 5.085024738e-01 1.82 -1.024730842e-01 1.84 -6.448511312e-01 1.86 -1.126390896e+00 1.88 -1.553652402e+00 1.90 -1.932118676e+00 1.92 -2.266314011e+00 1.94 -2.559995913e+00 1.96 -2.816529568e+00 1.98 -3.039034537e+00 2.00 -3.230403578e+00 2.02 -3.393317989e+00 2.04 -3.530261947e+00 2.06 -3.643535916e+00 2.08 -3.735269189e+00 2.10 -3.807431608e+00 2.12 -3.861844516e+00 2.14 -3.900191007e+00 2.16 -3.924025488e+00 2.18 -3.934782619e+00 2.20 -3.933785670e+00 2.22 -3.922254317e+00 2.24 -3.901311929e+00 2.26 -3.871992366e+00 2.28 -3.835246330e+00 2.30 -3.791947291e+00 2.32 -3.742897016e+00 2.34 -3.688830726e+00 2.36 -3.630421908e+00 2.38 -3.568286806e+00 2.40 -3.502988599e+00 2.42 -3.435041305e+00 2.44 -3.364913415e+00 2.46 -3.293031278e+00 2.48 -3.219782256e+00 2.50 -3.145517663e+00 2.52 -3.070555497e+00 2.54 -2.995182986e+00 2.56 -2.919658958e+00 2.58 -2.844216044e+00 2.60 -2.769062725e+00 2.62 -2.694385239e+00 2.64 -2.620349349e+00 2.66 -2.547101988e+00 2.68 -2.474772788e+00 2.70 -2.403475495e+00 2.72 -2.333309288e+00 2.74 -2.264359996e+00 2.76 -2.196701234e+00 2.78 -2.130395447e+00 2.80 -2.065494887e+00 2.82 -2.002042511e+00 2.84 -1.940072812e+00 2.86 -1.879612594e+00 2.88 -1.820681680e+00 2.90 -1.763293575e+00 2.92 -1.707456072e+00 2.94 -1.653171814e+00 2.96 -1.600438809e+00 2.98 -1.549250915e+00 3.00 -1.499598270e+00 3.02 -1.451467706e+00 3.04 -1.404843114e+00 3.06 -1.359705792e+00 3.08 -1.316034756e+00 3.10 -1.273807027e+00 3.12 -1.232997900e+00 3.14 -1.193581181e+00 3.16 -1.155529411e+00 3.18 -1.118814067e+00 3.20 -1.083405745e+00 3.22 -1.049274332e+00 3.24 -1.016389152e+00 3.26 -9.847191102e-01 3.28 -9.542328170e-01 3.30 -9.248987004e-01 3.32 -8.966851097e-01 3.34 -8.695604072e-01 3.36 -8.434930519e-01 3.38 -8.184516733e-01 3.40 -7.944051379e-01 3.42 -7.713226081e-01 3.44 -7.491735948e-01 3.46 -7.279280032e-01 3.48 -7.075561735e-01 3.50 -6.880289160e-01 3.52 -6.693175419e-01 3.54 -6.513938892e-01 3.56 -6.342303448e-01 3.58 -6.177998636e-01 3.60 -6.020759833e-01 3.62 -5.870328370e-01 3.64 -5.726451623e-01 3.66 -5.588883091e-01 3.68 -5.457382439e-01 3.70 -5.331715526e-01 3.72 -5.211654418e-01 3.74 -5.096977381e-01 3.76 -4.987468857e-01 3.78 -4.882919432e-01 3.80 -4.783125790e-01 3.82 -4.687890653e-01 3.84 -4.597022718e-01 3.86 -4.510336583e-01 3.88 -4.427652662e-01 3.90 -4.348797101e-01 3.92 -4.273601684e-01 3.94 -4.201903730e-01 3.96 -4.133546000e-01 3.98 -4.068376584e-01 4.00 -4.006248797e-01 4.02 -3.947021064e-01 4.04 -3.890556816e-01 4.06 -3.836724369e-01 4.08 -3.785396810e-01 4.10 -3.736451887e-01 4.12 -3.689771890e-01 4.14 -3.645243533e-01 4.16 -3.602757847e-01 4.18 -3.562210056e-01 4.20 -3.523499468e-01 4.22 -3.486529363e-01 4.24 -3.451206876e-01 4.26 -3.417442893e-01 4.28 -3.385151934e-01 4.30 -3.354252052e-01 4.32 -3.324664719e-01 4.34 -3.296314729e-01 4.36 -3.269130089e-01 4.38 -3.243041919e-01 4.40 -3.217984355e-01 4.42 -3.193894447e-01 4.44 -3.170712065e-01 4.46 -3.148379808e-01 4.48 -3.126842907e-01 4.50 -3.106049140e-01 4.52 -3.085948738e-01 4.54 -3.066494307e-01 4.56 -3.047640737e-01 4.58 -3.029345124e-01 4.60 -3.011566689e-01 4.62 -2.994266702e-01 4.64 -2.977408402e-01 4.66 -2.960956927e-01 4.68 -2.944879241e-01 4.70 -2.929144064e-01 4.72 -2.913721802e-01 4.74 -2.898584486e-01 4.76 -2.883705701e-01 4.78 -2.869060530e-01 4.80 -2.854625489e-01 4.82 -2.840378471e-01 4.84 -2.826298688e-01 4.86 -2.812366614e-01 4.88 -2.798563936e-01 4.90 -2.784873498e-01 4.92 -2.771279253e-01 4.94 -2.757766214e-01 4.96 -2.744320406e-01 4.98 -2.730928823e-01 5.00 -2.717579382e-01 5.02 -2.704260882e-01 5.04 -2.690962963e-01 5.06 -2.677676065e-01 5.08 -2.664391391e-01 5.10 -2.651100871e-01 5.12 -2.637797127e-01 5.14 -2.624473434e-01 5.16 -2.611123696e-01 5.18 -2.597742406e-01 5.20 -2.584324618e-01 5.22 -2.570865922e-01 5.24 -2.557362410e-01 5.26 -2.543810652e-01 5.28 -2.530207668e-01 5.30 -2.516550906e-01 5.32 -2.502838215e-01 5.34 -2.489067826e-01 5.36 -2.475238323e-01 5.38 -2.461348628e-01 5.40 -2.447397981e-01 5.42 -2.433385915e-01 5.44 -2.419312243e-01 5.46 -2.405177036e-01 5.48 -2.390980610e-01 5.50 -2.376723507e-01 5.52 -2.362406479e-01 5.54 -2.348030475e-01 5.56 -2.333596627e-01 5.58 -2.319106235e-01 5.60 -2.304560754e-01 5.62 -2.289961783e-01 5.64 -2.275311053e-01 5.66 -2.260610415e-01 5.68 -2.245861830e-01 5.70 -2.231067360e-01 5.72 -2.216229154e-01 5.74 -2.201349447e-01 5.76 -2.186430542e-01 5.78 -2.171474809e-01 5.80 -2.156484675e-01 5.82 -2.141462614e-01 5.84 -2.126411144e-01 5.86 -2.111332818e-01 5.88 -2.096230219e-01 5.90 -2.081105953e-01 5.92 -2.065962646e-01 5.94 -2.050802934e-01 5.96 -2.035629464e-01 5.98 -2.020444884e-01 6.00 -2.005251843e-01