# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Broqvist-P-Kullgren-J-Wolf-M-J-et-al--Ce-O # implementation = 2015--Broqvist-P--Ce-O--LAMMPS--ipr2 # composition = CeO2 # 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 nan 1.20 nan 1.22 nan 1.24 nan 1.26 nan 1.28 nan 1.30 nan 1.32 nan 1.34 nan 1.36 nan 1.38 nan 1.40 nan 1.42 nan 1.44 nan 1.46 nan 1.48 nan 1.50 nan 1.52 nan 1.54 nan 1.56 nan 1.58 nan 1.60 nan 1.62 nan 1.64 nan 1.66 nan 1.68 nan 1.70 nan 1.72 nan 1.74 nan 1.76 nan 1.78 1.335837637e+02 1.80 1.122794480e+02 1.82 9.204425591e+01 1.84 7.285345381e+01 1.86 5.462691847e+01 1.88 3.727149801e+01 1.90 2.070508128e+01 1.92 4.836258859e+00 1.94 -1.048625330e+01 1.96 -2.525171020e+01 1.98 -3.927949172e+01 2.00 -5.325072861e+01 2.02 -6.759071701e+01 2.04 -8.156257961e+01 2.06 -9.448469308e+01 2.08 -1.067065066e+02 2.10 -1.180264897e+02 2.12 -1.281892290e+02 2.14 -1.370431248e+02 2.16 -1.445712284e+02 2.18 -1.508741676e+02 2.20 -1.560597148e+02 2.22 -1.602581569e+02 2.24 -1.636048536e+02 2.26 -1.662392240e+02 2.28 -1.682645045e+02 2.30 -1.697695136e+02 2.32 -1.708291604e+02 2.34 -1.715093234e+02 2.36 -1.718693384e+02 2.38 -1.719580627e+02 2.40 -1.718118002e+02 2.42 -1.714562839e+02 2.44 -1.709098753e+02 2.46 -1.701855049e+02 2.48 -1.692910698e+02 2.50 -1.682301893e+02 2.52 -1.670033897e+02 2.54 -1.656091532e+02 2.56 -1.640444049e+02 2.58 -1.623139514e+02 2.60 -1.604286276e+02 2.62 -1.584072401e+02 2.64 -1.562759281e+02 2.66 -1.540693460e+02 2.68 -1.518312079e+02 2.70 -1.496100637e+02 2.72 -1.474375035e+02 2.74 -1.452667639e+02 2.76 -1.428840555e+02 2.78 -1.399418578e+02 2.80 -1.362468358e+02 2.82 -1.319991257e+02 2.84 -1.275499181e+02 2.86 -1.231424050e+02 2.88 -1.188768698e+02 2.90 -1.147753283e+02 2.92 -1.108317849e+02 2.94 -1.070344300e+02 2.96 -1.033726366e+02 2.98 -9.983808392e+01 3.00 -9.642445841e+01 3.02 -9.312701895e+01 3.04 -8.994228679e+01 3.06 -8.686762357e+01 3.08 -8.388702402e+01 3.10 -8.105986725e+01 3.12 -7.832923681e+01 3.14 -7.569522599e+01 3.16 -7.315790633e+01 3.18 -7.071728683e+01 3.20 -6.837328907e+01 3.22 -6.612572915e+01 3.24 -6.397430298e+01 3.26 -6.191857432e+01 3.28 -5.995796552e+01 3.30 -5.809175108e+01 3.32 -5.631905393e+01 3.34 -5.463884465e+01 3.36 -5.304992376e+01 3.38 -5.155083730e+01 3.40 -5.013984359e+01 3.42 -4.881492471e+01 3.44 -4.757380099e+01 3.46 -4.641394693e+01 3.48 -4.533260827e+01 3.50 -4.432681983e+01 3.52 -4.339342398e+01 3.54 -4.252908930e+01 3.56 -4.173034081e+01 3.58 -4.099364733e+01 3.60 -4.031548212e+01 3.62 -3.969234272e+01 3.64 -3.912076850e+01 3.66 -3.859735748e+01 3.68 -3.811878221e+01 3.70 -3.768180447e+01 3.72 -3.728328869e+01 3.74 -3.692021378e+01 3.76 -3.658968335e+01 3.78 -3.628893418e+01 3.80 -3.601534280e+01 3.82 -3.576660891e+01 3.84 -3.553994908e+01 3.86 -3.533349273e+01 3.88 -3.514519179e+01 3.90 -3.497314944e+01 3.92 -3.481563155e+01 3.94 -3.467106919e+01 3.96 -3.453805372e+01 3.98 -3.442324117e+01 4.00 -3.435642752e+01 4.02 -3.429082478e+01 4.04 -3.422642242e+01 4.06 -3.416320120e+01 4.08 -3.410113326e+01 4.10 -3.404018217e+01 4.12 -3.398030299e+01 4.14 -3.392144223e+01 4.16 -3.386353796e+01 4.18 -3.380651968e+01 4.20 -3.375030842e+01 4.22 -3.369481661e+01 4.24 -3.363994812e+01 4.26 -3.358559819e+01 4.28 -3.353165337e+01 4.30 -3.347799151e+01 4.32 -3.342448170e+01 4.34 -3.337098427e+01 4.36 -3.331735305e+01 4.38 -3.326344260e+01 4.40 -3.320911073e+01 4.42 -3.315421877e+01 4.44 -3.309863182e+01 4.46 -3.304221895e+01 4.48 -3.298485342e+01 4.50 -3.292641296e+01 4.52 -3.286677999e+01 4.54 -3.280584185e+01 4.56 -3.274349102e+01 4.58 -3.267962537e+01 4.60 -3.261414842e+01 4.62 -3.254696950e+01 4.64 -3.247800399e+01 4.66 -3.240717355e+01 4.68 -3.233440629e+01 4.70 -3.225963696e+01 4.72 -3.218280711e+01 4.74 -3.210386530e+01 4.76 -3.202276716e+01 4.78 -3.193947559e+01 4.80 -3.185396085e+01 4.82 -3.176620061e+01 4.84 -3.167618009e+01 4.86 -3.158389208e+01 4.88 -3.148933694e+01 4.90 -3.139252268e+01 4.92 -3.129346490e+01 4.94 -3.119218680e+01 4.96 -3.108871909e+01 4.98 -3.098309994e+01 5.00 -3.087537492e+01 5.02 -3.076559693e+01 5.04 -3.065382732e+01 5.06 -3.054013679e+01 5.08 -3.042460541e+01 5.10 -3.030732233e+01 5.12 -3.018838558e+01 5.14 -3.006790182e+01 5.16 -2.994598605e+01 5.18 -2.982276138e+01 5.20 -2.969835868e+01 5.22 -2.957291632e+01 5.24 -2.944657958e+01 5.26 -2.931949570e+01 5.28 -2.919180774e+01 5.30 -2.906365373e+01 5.32 -2.893516665e+01 5.34 -2.880647436e+01 5.36 -2.867769963e+01 5.38 -2.854896009e+01 5.40 -2.842036829e+01 5.42 -2.829203170e+01 5.44 -2.816405275e+01 5.46 -2.803652888e+01 5.48 -2.790955261e+01 5.50 -2.778321160e+01 5.52 -2.765758871e+01 5.54 -2.753276209e+01 5.56 -2.740880527e+01 5.58 -2.728578723e+01 5.60 -2.716377252e+01 5.62 -2.704282132e+01 5.64 -2.692298956e+01 5.66 -2.680432902e+01 5.68 -2.668688740e+01 5.70 -2.657070846e+01 5.72 -2.645583207e+01 5.74 -2.634229434e+01 5.76 -2.623012772e+01 5.78 -2.611936105e+01 5.80 -2.601001970e+01 5.82 -2.590212563e+01 5.84 -2.579569748e+01 5.86 -2.569075064e+01 5.88 -2.558729737e+01 5.90 -2.548534683e+01 5.92 -2.538490516e+01 5.94 -2.528597558e+01 5.96 -2.518855841e+01 5.98 -2.509265115e+01 6.00 -2.499824854e+01