# 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 = HV2 # 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 1.119062903e+02 0.92 1.044931984e+02 0.94 9.749184388e+01 0.96 9.088246440e+01 0.98 8.464604446e+01 1.00 7.876430652e+01 1.02 7.321969927e+01 1.04 6.799538405e+01 1.06 6.307521975e+01 1.08 5.844374605e+01 1.10 5.408616594e+01 1.12 4.998832725e+01 1.14 4.613670354e+01 1.16 4.251837473e+01 1.18 3.912100739e+01 1.20 3.593283478e+01 1.22 3.294263714e+01 1.24 3.013972179e+01 1.26 2.751390362e+01 1.28 2.505548567e+01 1.30 2.275524009e+01 1.32 2.060438942e+01 1.34 1.859458831e+01 1.36 1.671790556e+01 1.38 1.496680676e+01 1.40 1.333413724e+01 1.42 1.181310566e+01 1.44 1.039726799e+01 1.46 9.080512036e+00 1.48 7.857042510e+00 1.50 6.721366551e+00 1.52 5.668279794e+00 1.54 4.692852940e+00 1.56 3.790418822e+00 1.58 2.956559971e+00 1.60 2.187096664e+00 1.62 1.478075447e+00 1.64 8.257581283e-01 1.66 2.266112256e-01 1.68 -3.227041476e-01 1.70 -8.253419601e-01 1.72 -1.284280527e+00 1.74 -1.702331365e+00 1.76 -2.082147658e+00 1.78 -2.426232341e+00 1.80 -2.736945818e+00 1.82 -3.016513331e+00 1.84 -3.267031982e+00 1.86 -3.490477427e+00 1.88 -3.688710265e+00 1.90 -3.863482112e+00 1.92 -4.016441388e+00 1.94 -4.149138830e+00 1.96 -4.263032730e+00 1.98 -4.359493921e+00 2.00 -4.439810516e+00 2.02 -4.505192414e+00 2.04 -4.556775576e+00 2.06 -4.595626096e+00 2.08 -4.622744054e+00 2.10 -4.639067186e+00 2.12 -4.645474356e+00 2.14 -4.642788860e+00 2.16 -4.631781548e+00 2.18 -4.613173796e+00 2.20 -4.587640316e+00 2.22 -4.555811818e+00 2.24 -4.518277538e+00 2.26 -4.475587630e+00 2.28 -4.428255426e+00 2.30 -4.376759585e+00 2.32 -4.321546117e+00 2.34 -4.263030308e+00 2.36 -4.201598533e+00 2.38 -4.137609975e+00 2.40 -4.071398250e+00 2.42 -4.003272942e+00 2.44 -3.933521056e+00 2.46 -3.862408082e+00 2.48 -3.790158625e+00 2.50 -3.716977544e+00 2.52 -3.643187686e+00 2.54 -3.568912902e+00 2.56 -3.494330997e+00 2.58 -3.419605333e+00 2.60 -3.344885751e+00 2.62 -3.270309427e+00 2.64 -3.196001698e+00 2.66 -3.122076821e+00 2.68 -3.048638699e+00 2.70 -2.975781568e+00 2.72 -2.903590634e+00 2.74 -2.832142678e+00 2.76 -2.761506630e+00 2.78 -2.691744101e+00 2.80 -2.622909890e+00 2.82 -2.555052455e+00 2.84 -2.488214361e+00 2.86 -2.422432702e+00 2.88 -2.357739489e+00 2.90 -2.294162024e+00 2.92 -2.231723248e+00 2.94 -2.170442065e+00 2.96 -2.110333650e+00 2.98 -2.051409733e+00 3.00 -1.993678873e+00 3.02 -1.937118847e+00 3.04 -1.881397617e+00 3.06 -1.826422447e+00 3.08 -1.773531292e+00 3.10 -1.721851997e+00 3.12 -1.671361583e+00 3.14 -1.622052678e+00 3.16 -1.573916361e+00 3.18 -1.526942305e+00 3.20 -1.481118912e+00 3.22 -1.436433449e+00 3.24 -1.392872161e+00 3.26 -1.350420386e+00 3.28 -1.309062656e+00 3.30 -1.268782798e+00 3.32 -1.229564017e+00 3.34 -1.191388984e+00 3.36 -1.154239913e+00 3.38 -1.118098629e+00 3.40 -1.082946637e+00 3.42 -1.048765183e+00 3.44 -1.015535309e+00 3.46 -9.832379064e-01 3.48 -9.518537631e-01 3.50 -9.213636075e-01 3.52 -8.917481496e-01 3.54 -8.629881176e-01 3.56 -8.350642919e-01 3.58 -8.079575360e-01 3.60 -7.816488249e-01 3.62 -7.561192704e-01 3.64 -7.313501444e-01 3.66 -7.073229000e-01 3.68 -6.840191900e-01 3.70 -6.614208839e-01 3.72 -6.395100833e-01 3.74 -6.182691346e-01 3.76 -5.976806412e-01 3.78 -5.777274739e-01 3.80 -5.583927795e-01 3.82 -5.396599887e-01 3.84 -5.215128225e-01 3.86 -5.039352978e-01 3.88 -4.869117318e-01 3.90 -4.704267452e-01 3.92 -4.544652652e-01 3.94 -4.390125273e-01 3.96 -4.240540764e-01 3.98 -4.095757671e-01 4.00 -3.955637638e-01 4.02 -3.820045400e-01 4.04 -3.688848768e-01 4.06 -3.561918619e-01 4.08 -3.439128866e-01 4.10 -3.320356440e-01 4.12 -3.205481261e-01 4.14 -3.094386203e-01 4.16 -2.986957066e-01 4.18 -2.883082533e-01 4.20 -2.782654135e-01 4.22 -2.685566211e-01 4.24 -2.591715862e-01 4.26 -2.496963779e-01 4.28 -2.320431883e-01 4.30 -1.840778310e-01 4.32 -9.540082349e-02 4.34 -6.264054239e-02 4.36 -6.016027031e-02 4.38 -5.777430431e-02 4.40 -5.547926444e-02 4.42 -5.327188040e-02 4.44 -5.114898871e-02 4.46 -4.910752982e-02 4.48 -4.714454532e-02 4.50 -4.525717520e-02 4.52 -4.344265503e-02 4.54 -4.169831336e-02 4.56 -4.002156899e-02 4.58 -3.840992843e-02 4.60 -3.686098330e-02 4.62 -3.537240784e-02 4.64 -3.394195643e-02 4.66 -3.256746121e-02 4.68 -3.124682970e-02 4.70 -2.997804246e-02 4.72 -2.875915092e-02 4.74 -2.758827507e-02 4.76 -2.646360139e-02 4.78 -2.538338069e-02 4.80 -2.434592610e-02 4.82 -2.334961104e-02 4.84 -2.239286728e-02 4.86 -2.147418307e-02 4.88 -2.059210125e-02 4.90 -1.974521747e-02 4.92 -1.891330562e-02 4.94 -1.785409279e-02 4.96 -1.573748576e-02 4.98 -1.011737475e-02 5.00 -2.004631351e-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