# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Shim-J-H-Lee-Y-S-Fleury-E-et-al--V-H # implementation = 2011--Shim-J-H--V-H--LAMMPS--ipr1 # composition = H2V # 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 1.066425644e+02 0.80 9.865678727e+01 0.82 9.120652128e+01 0.84 8.425710975e+01 0.86 7.777615051e+01 0.88 7.173334472e+01 0.90 6.610035640e+01 0.92 6.085068135e+01 0.94 5.595952536e+01 0.96 5.140369064e+01 0.98 4.716147034e+01 1.00 4.321255005e+01 1.02 3.953791638e+01 1.04 3.611977167e+01 1.06 3.294145457e+01 1.08 2.998736612e+01 1.10 2.724290077e+01 1.12 2.469438219e+01 1.14 2.232900335e+01 1.16 2.013477063e+01 1.18 1.810045173e+01 1.20 1.621552704e+01 1.22 1.447014416e+01 1.24 1.285507557e+01 1.26 1.136167897e+01 1.28 9.981860243e+00 1.30 8.708038875e+00 1.32 7.533115574e+00 1.34 6.450442008e+00 1.36 5.453792473e+00 1.38 4.537337398e+00 1.40 3.695618525e+00 1.42 2.923525678e+00 1.44 2.216275006e+00 1.46 1.569388600e+00 1.48 9.786753940e-01 1.50 4.402132676e-01 1.52 -4.966772567e-02 1.54 -4.944010861e-01 1.56 -8.971986099e-01 1.58 -1.261064215e+00 1.60 -1.588806906e+00 1.62 -1.883052936e+00 1.64 -2.146257212e+00 1.66 -2.380713997e+00 1.68 -2.588566951e+00 1.70 -2.771818547e+00 1.72 -2.932338912e+00 1.74 -3.071874120e+00 1.76 -3.192053979e+00 1.78 -3.294399324e+00 1.80 -3.380328880e+00 1.82 -3.451165690e+00 1.84 -3.508143154e+00 1.86 -3.552410694e+00 1.88 -3.585039067e+00 1.90 -3.607025359e+00 1.92 -3.619297665e+00 1.94 -3.622719485e+00 1.96 -3.618093845e+00 1.98 -3.606167170e+00 2.00 -3.587632912e+00 2.02 -3.563134960e+00 2.04 -3.533270835e+00 2.06 -3.498594688e+00 2.08 -3.459620120e+00 2.10 -3.416822812e+00 2.12 -3.370643009e+00 2.14 -3.321487842e+00 2.16 -3.269733500e+00 2.18 -3.215727281e+00 2.20 -3.159789502e+00 2.22 -3.102215297e+00 2.24 -3.043276300e+00 2.26 -2.983222228e+00 2.28 -2.922282354e+00 2.30 -2.860666897e+00 2.32 -2.798568323e+00 2.34 -2.736162561e+00 2.36 -2.673610142e+00 2.38 -2.611057270e+00 2.40 -2.548632835e+00 2.42 -2.486271901e+00 2.44 -2.423627416e+00 2.46 -2.362006974e+00 2.48 -2.301261366e+00 2.50 -2.241141830e+00 2.52 -2.181719001e+00 2.54 -2.123055614e+00 2.56 -2.065207093e+00 2.58 -2.008222095e+00 2.60 -1.952143031e+00 2.62 -1.897006537e+00 2.64 -1.842843932e+00 2.66 -1.789681626e+00 2.68 -1.737541519e+00 2.70 -1.686441357e+00 2.72 -1.636395082e+00 2.74 -1.587413140e+00 2.76 -1.539502779e+00 2.78 -1.492668327e+00 2.80 -1.446911446e+00 2.82 -1.402231369e+00 2.84 -1.358625124e+00 2.86 -1.316087742e+00 2.88 -1.274612444e+00 2.90 -1.234190825e+00 2.92 -1.194813013e+00 2.94 -1.156467829e+00 2.96 -1.119142925e+00 2.98 -1.082824916e+00 3.00 -1.047499506e+00 3.02 -1.013151594e+00 3.04 -9.797653865e-01 3.06 -9.473244858e-01 3.08 -9.158119851e-01 3.10 -8.852105470e-01 3.12 -8.555024801e-01 3.14 -8.266698080e-01 3.16 -7.986943327e-01 3.18 -7.715576934e-01 3.20 -7.452414193e-01 3.22 -7.197269788e-01 3.24 -6.949958240e-01 3.26 -6.710294308e-01 3.28 -6.478093361e-01 3.30 -6.253171710e-01 3.32 -6.035346908e-01 3.34 -5.824438024e-01 3.36 -5.620265884e-01 3.38 -5.422653298e-01 3.40 -5.231457384e-01 3.42 -5.046773601e-01 3.44 -4.868823507e-01 3.46 -4.696960083e-01 3.48 -4.529423050e-01 3.50 -4.367368460e-01 3.52 -4.210719958e-01 3.54 -4.059319976e-01 3.56 -3.913014127e-01 3.58 -3.771651241e-01 3.60 -3.635083392e-01 3.62 -3.503165912e-01 3.64 -3.375757402e-01 3.66 -3.252719730e-01 3.68 -3.133918031e-01 3.70 -3.019220689e-01 3.72 -2.908499321e-01 3.74 -2.801628757e-01 3.76 -2.698487011e-01 3.78 -2.598955248e-01 3.80 -2.502917752e-01 3.82 -2.410261884e-01 3.84 -2.320878046e-01 3.86 -2.234659630e-01 3.88 -2.151502978e-01 3.90 -2.071307331e-01 3.92 -1.990135706e-01 3.94 -1.860134340e-01 3.96 -1.555130835e-01 3.98 -8.817417379e-02 4.00 -6.400699206e-23 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