# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Sivaraman-G-Guo-J-Ward-L-et-al--Li-Cl # implementation = 2021--Sivaraman-G--Li-Cl--LAMMPS--ipr1 # composition = 1732 # 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 2024-11-27 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 4.770673712e+01 1.14 4.532536763e+01 1.16 4.308763474e+01 1.18 4.094779727e+01 1.20 3.888572437e+01 1.22 3.680641495e+01 1.24 3.472363721e+01 1.26 3.263624018e+01 1.28 3.054922649e+01 1.30 2.855025739e+01 1.32 2.674430849e+01 1.34 2.509440799e+01 1.36 2.356456847e+01 1.38 2.214323863e+01 1.40 2.076890440e+01 1.42 1.945047422e+01 1.44 1.816471039e+01 1.46 1.691865403e+01 1.48 1.571563082e+01 1.50 1.455053683e+01 1.52 1.340599439e+01 1.54 1.232931212e+01 1.56 1.132596345e+01 1.58 1.035203855e+01 1.60 9.389303754e+00 1.62 8.443007680e+00 1.64 7.514550249e+00 1.66 6.622230066e+00 1.68 5.760027080e+00 1.70 4.958198959e+00 1.72 4.224957490e+00 1.74 3.565243243e+00 1.76 2.977147713e+00 1.78 2.441051766e+00 1.80 1.954784805e+00 1.82 1.509645522e+00 1.84 1.101351072e+00 1.86 7.182308939e-01 1.88 3.539199170e-01 1.90 9.044640828e-03 1.92 -3.053821316e-01 1.94 -5.773002700e-01 1.96 -8.150294184e-01 1.98 -1.016102678e+00 2.00 -1.171235671e+00 2.02 -1.283244645e+00 2.04 -1.365047651e+00 2.06 -1.427225542e+00 2.08 -1.484147625e+00 2.10 -1.546365033e+00 2.12 -1.620581701e+00 2.14 -1.709876264e+00 2.16 -1.813452008e+00 2.18 -1.927298233e+00 2.20 -2.045754749e+00 2.22 -2.165906314e+00 2.24 -2.292591332e+00 2.26 -2.415960309e+00 2.28 -2.530300510e+00 2.30 -2.628301781e+00 2.32 -2.709210538e+00 2.34 -2.772020451e+00 2.36 -2.815130757e+00 2.38 -2.838409085e+00 2.40 -2.852143426e+00 2.42 -2.862492518e+00 2.44 -2.874489449e+00 2.46 -2.891397740e+00 2.48 -2.913947081e+00 2.50 -2.940936359e+00 2.52 -2.967001441e+00 2.54 -2.986843990e+00 2.56 -2.997700531e+00 2.58 -2.999529689e+00 2.60 -2.993678322e+00 2.62 -2.986537181e+00 2.64 -2.981978025e+00 2.66 -2.981139202e+00 2.68 -2.982409436e+00 2.70 -2.982240454e+00 2.72 -2.979822397e+00 2.74 -2.974203642e+00 2.76 -2.964604649e+00 2.78 -2.950875998e+00 2.80 -2.933750172e+00 2.82 -2.914623793e+00 2.84 -2.894930446e+00 2.86 -2.875701913e+00 2.88 -2.858137315e+00 2.90 -2.841505106e+00 2.92 -2.824994760e+00 2.94 -2.808546702e+00 2.96 -2.791800272e+00 2.98 -2.774411166e+00 3.00 -2.755441079e+00 3.02 -2.735135320e+00 3.04 -2.714328350e+00 3.06 -2.693801694e+00 3.08 -2.674225356e+00 3.10 -2.656042026e+00 3.12 -2.639306504e+00 3.14 -2.623521761e+00 3.16 -2.607533460e+00 3.18 -2.589535228e+00 3.20 -2.567208617e+00 3.22 -2.538073428e+00 3.24 -2.500306621e+00 3.26 -2.454142020e+00 3.28 -2.402737514e+00 3.30 -2.350390059e+00 3.32 -2.298657368e+00 3.34 -2.245008062e+00 3.36 -2.186175469e+00 3.38 -2.122699503e+00 3.40 -2.057885108e+00 3.42 -1.995844291e+00 3.44 -1.939825222e+00 3.46 -1.891604580e+00 3.48 -1.851708652e+00 3.50 -1.820252458e+00 3.52 -1.795386572e+00 3.54 -1.775093049e+00 3.56 -1.760144506e+00 3.58 -1.750942621e+00 3.60 -1.747473659e+00 3.62 -1.749279091e+00 3.64 -1.755447728e+00 3.66 -1.764641677e+00 3.68 -1.775172183e+00 3.70 -1.785139125e+00 3.72 -1.792635401e+00 3.74 -1.795993593e+00 3.76 -1.794023387e+00 3.78 -1.786169751e+00 3.80 -1.772532735e+00 3.82 -1.753736865e+00 3.84 -1.730702820e+00 3.86 -1.704416797e+00 3.88 -1.675782359e+00 3.90 -1.645582042e+00 3.92 -1.614513451e+00 3.94 -1.583237674e+00 3.96 -1.552394067e+00 3.98 -1.522571047e+00 4.00 -1.494249797e+00 4.02 -1.467745347e+00 4.04 -1.443162535e+00 4.06 -1.420373058e+00 4.08 -1.399011378e+00 4.10 -1.378483577e+00 4.12 -1.358172366e+00 4.14 -1.338060549e+00 4.16 -1.318223145e+00 4.18 -1.298706008e+00 4.20 -1.279527231e+00 4.22 -1.260678003e+00 4.24 -1.242124413e+00 4.26 -1.223810081e+00 4.28 -1.205659443e+00 4.30 -1.187581583e+00 4.32 -1.169474465e+00 4.34 -1.151229476e+00 4.36 -1.132736140e+00 4.38 -1.113886925e+00 4.40 -1.094581998e+00 4.42 -1.074733832e+00 4.44 -1.054271521e+00 4.46 -1.033144657e+00 4.48 -1.011326625e+00 4.50 -9.888171355e-01 4.52 -9.656438364e-01 4.54 -9.418628545e-01 4.56 -9.175581381e-01 4.58 -8.928395406e-01 4.60 -8.678396510e-01 4.62 -8.427094714e-01 4.64 -8.176131434e-01 4.66 -7.927220180e-01 4.68 -7.682084418e-01 4.70 -7.442396796e-01 4.72 -7.209723920e-01 4.74 -6.985480518e-01 4.76 -6.770895935e-01 4.78 -6.566994771e-01 4.80 -6.374592098e-01 4.82 -6.194302365e-01 4.84 -6.026559863e-01 4.86 -5.871647786e-01 4.88 -5.729732398e-01 4.90 -5.600898779e-01 4.92 -5.485184932e-01 4.94 -5.382658779e-01 4.96 -5.295292759e-01 4.98 -5.224486502e-01 5.00 -5.170681010e-01 5.02 -5.134162991e-01 5.04 -5.114989369e-01 5.06 -5.112925776e-01 5.08 -5.127402827e-01 5.10 -5.157493125e-01 5.12 -5.201911941e-01 5.14 -5.259044689e-01 5.16 -5.327004124e-01 5.18 -5.403718659e-01 5.20 -5.487049876e-01 5.22 -5.574932067e-01 5.24 -5.665520170e-01 5.26 -5.757326472e-01 5.28 -5.849323161e-01 5.30 -5.940989641e-01 5.32 -6.032291355e-01 5.34 -6.123589872e-01 5.36 -6.215498672e-01 5.38 -6.308711050e-01 5.40 -6.403831940e-01 5.42 -6.501242618e-01 5.44 -6.601017674e-01 5.46 -6.702900742e-01 5.48 -6.806333312e-01 5.50 -6.910522443e-01 5.52 -7.014529524e-01 5.54 -7.117362907e-01 5.56 -7.218060819e-01 5.58 -7.315755795e-01 5.60 -7.409716530e-01 5.62 -7.499366938e-01 5.64 -7.584284721e-01 5.66 -7.664183277e-01 5.68 -7.738881332e-01 5.70 -7.808264612e-01 5.72 -7.867071334e-01 5.74 -7.910551897e-01 5.76 -7.939242397e-01 5.78 -7.953423140e-01 5.80 -7.953053578e-01 5.82 -7.938219268e-01 5.84 -7.909559177e-01 5.86 -7.867137279e-01 5.88 -7.810774826e-01 5.90 -7.740058435e-01 5.92 -7.654355651e-01 5.94 -7.552845847e-01 5.96 -7.434568150e-01 5.98 -7.298487889e-01 6.00 -7.143582244e-01