# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al-H # implementation = 2013--Shim-J-H--V-Al-H--LAMMPS--ipr1 # composition = Al2H # 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 1.040593897e+02 0.92 9.670836754e+01 0.94 8.982555070e+01 0.96 8.338312539e+01 0.98 7.735477739e+01 1.00 7.171562633e+01 1.02 6.644216085e+01 1.04 6.151217549e+01 1.06 5.690470943e+01 1.08 5.259998668e+01 1.10 4.857935855e+01 1.12 4.482524786e+01 1.14 4.132109506e+01 1.16 3.805130647e+01 1.18 3.500120432e+01 1.20 3.215697871e+01 1.22 2.950564162e+01 1.24 2.703498263e+01 1.26 2.473352655e+01 1.28 2.259049286e+01 1.30 2.059575697e+01 1.32 1.873981312e+01 1.34 1.701373914e+01 1.36 1.540916276e+01 1.38 1.391822960e+01 1.40 1.253357280e+01 1.42 1.124828410e+01 1.44 1.005588655e+01 1.46 8.950308542e+00 1.48 7.925859352e+00 1.50 6.977205981e+00 1.52 6.099351307e+00 1.54 5.287613492e+00 1.56 4.537606566e+00 1.58 3.845222154e+00 1.60 3.206612281e+00 1.62 2.618173207e+00 1.64 2.076530238e+00 1.66 1.578523452e+00 1.68 1.121194306e+00 1.70 7.017730554e-01 1.72 3.176669610e-01 1.74 -3.355078106e-02 1.76 -3.541514190e-01 1.78 -6.462603808e-01 1.80 -9.118663998e-01 1.82 -1.152830074e+00 1.84 -1.370891886e+00 1.86 -1.567679727e+00 1.88 -1.744715946e+00 1.90 -1.903423964e+00 1.92 -2.045134471e+00 1.94 -2.171091236e+00 1.96 -2.282456561e+00 1.98 -2.380316385e+00 2.00 -2.465685085e+00 2.02 -2.539509965e+00 2.04 -2.602675473e+00 2.06 -2.656007158e+00 2.08 -2.700275378e+00 2.10 -2.736198780e+00 2.12 -2.764447567e+00 2.14 -2.785646560e+00 2.16 -2.800378074e+00 2.18 -2.809184613e+00 2.20 -2.812571401e+00 2.22 -2.811008760e+00 2.24 -2.804934333e+00 2.26 -2.794755180e+00 2.28 -2.780849735e+00 2.30 -2.763569651e+00 2.32 -2.743241524e+00 2.34 -2.720168517e+00 2.36 -2.694631875e+00 2.38 -2.666892357e+00 2.40 -2.637191569e+00 2.42 -2.605753222e+00 2.44 -2.572784308e+00 2.46 -2.538476427e+00 2.48 -2.503022158e+00 2.50 -2.466601644e+00 2.52 -2.429281027e+00 2.54 -2.391250377e+00 2.56 -2.352637279e+00 2.58 -2.313559018e+00 2.60 -2.274123277e+00 2.62 -2.234428798e+00 2.64 -2.194565997e+00 2.66 -2.154617536e+00 2.68 -2.114658867e+00 2.70 -2.074758736e+00 2.72 -2.034979654e+00 2.74 -1.995378340e+00 2.76 -1.956006136e+00 2.78 -1.916909390e+00 2.80 -1.878129822e+00 2.82 -1.839704860e+00 2.84 -1.801667955e+00 2.86 -1.764048877e+00 2.88 -1.726873992e+00 2.90 -1.690166516e+00 2.92 -1.653946759e+00 2.94 -1.618232346e+00 2.96 -1.583038428e+00 2.98 -1.548377876e+00 3.00 -1.514261465e+00 3.02 -1.480698051e+00 3.04 -1.447694845e+00 3.06 -1.415257298e+00 3.08 -1.383388863e+00 3.10 -1.352092506e+00 3.12 -1.321369595e+00 3.14 -1.291220359e+00 3.16 -1.261643998e+00 3.18 -1.232638780e+00 3.20 -1.204202125e+00 3.22 -1.176330686e+00 3.24 -1.149020430e+00 3.26 -1.122266704e+00 3.28 -1.096064301e+00 3.30 -1.070407521e+00 3.32 -1.045290225e+00 3.34 -1.020705885e+00 3.36 -9.966476376e-01 3.38 -9.731083201e-01 3.40 -9.500805155e-01 3.42 -9.275565881e-01 3.44 -9.055287178e-01 3.46 -8.839889311e-01 3.48 -8.629291305e-01 3.50 -8.423411201e-01 3.52 -8.222166302e-01 3.54 -8.025473393e-01 3.56 -7.833248939e-01 3.58 -7.645409271e-01 3.60 -7.461870750e-01 3.62 -7.282549921e-01 3.64 -7.107363646e-01 3.66 -6.936229232e-01 3.68 -6.769064537e-01 3.70 -6.605788071e-01 3.72 -6.446319090e-01 3.74 -6.290577668e-01 3.76 -6.138484772e-01 3.78 -5.989962325e-01 3.80 -5.844933255e-01 3.82 -5.703321550e-01 3.84 -5.565052292e-01 3.86 -5.430051696e-01 3.88 -5.298247140e-01 3.90 -5.169567186e-01 3.92 -5.043941602e-01 3.94 -4.921301379e-01 3.96 -4.801578740e-01 3.98 -4.684707151e-01 4.00 -4.570621323e-01 4.02 -4.459257218e-01 4.04 -4.350552044e-01 4.06 -4.244444258e-01 4.08 -4.140873554e-01 4.10 -4.039780862e-01 4.12 -3.941108338e-01 4.14 -3.844799350e-01 4.16 -3.750798470e-01 4.18 -3.659051463e-01 4.20 -3.569505266e-01 4.22 -3.482107982e-01 4.24 -3.396808855e-01 4.26 -3.308413704e-01 4.28 -3.110912262e-01 4.30 -2.463871260e-01 4.32 -8.957303803e-02 4.34 -1.160058209e-02 4.36 -1.075083271e-02 4.38 -9.937318305e-03 4.40 -9.158744676e-03 4.42 -8.413859719e-03 4.44 -7.701452155e-03 4.46 -7.020350263e-03 4.48 -6.369420667e-03 4.50 -5.747567161e-03 4.52 -5.153729552e-03 4.54 -4.586882551e-03 4.56 -4.046034698e-03 4.58 -3.530227302e-03 4.60 -3.038533435e-03 4.62 -2.570056937e-03 4.64 -2.123931460e-03 4.66 -1.699319544e-03 4.68 -1.295411707e-03 4.70 -9.114255747e-04 4.72 -5.466050358e-04 4.74 -2.002194100e-04 4.76 1.284373410e-04 4.78 4.400473919e-04 4.80 7.352698060e-04 4.82 1.014741259e-03 4.84 1.279076748e-03 4.86 1.528870277e-03 4.88 1.764695517e-03 4.90 1.987106454e-03 4.92 1.927489173e-03 4.94 -1.681279081e-03 4.96 -1.455918283e-02 4.98 -2.724635976e-02 5.00 -7.036306950e-23 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