# 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 = AlH2 # 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 3.499343978e+01 0.92 3.194336680e+01 0.94 2.912242489e+01 0.96 2.651394164e+01 0.98 2.410247681e+01 1.00 2.187372909e+01 1.02 1.981444946e+01 1.04 1.791236128e+01 1.06 1.615608643e+01 1.08 1.453507698e+01 1.10 1.303955227e+01 1.12 1.166044089e+01 1.14 1.038932706e+01 1.16 9.218401368e+00 1.18 8.140415335e+00 1.20 7.148639507e+00 1.22 6.236824952e+00 1.24 5.399167695e+00 1.26 4.630276000e+00 1.28 3.925140222e+00 1.30 3.279104969e+00 1.32 2.687843472e+00 1.34 2.147333916e+00 1.36 1.653837578e+00 1.38 1.203878660e+00 1.40 7.942256345e-01 1.42 4.218739882e-01 1.44 8.403027126e-02 1.46 -2.219026885e-01 1.48 -4.983394743e-01 1.50 -7.475247720e-01 1.52 -9.715451479e-01 1.54 -1.172339975e+00 1.56 -1.351711582e+00 1.58 -1.511334686e+00 1.60 -1.652765157e+00 1.62 -1.777448171e+00 1.64 -1.886725803e+00 1.66 -1.981844083e+00 1.68 -2.063959579e+00 1.70 -2.134145521e+00 1.72 -2.193397512e+00 1.74 -2.242638851e+00 1.76 -2.282725489e+00 1.78 -2.314450664e+00 1.80 -2.338549207e+00 1.82 -2.355701574e+00 1.84 -2.366537598e+00 1.86 -2.371639989e+00 1.88 -2.371547607e+00 1.90 -2.366758509e+00 1.92 -2.357732793e+00 1.94 -2.344895257e+00 1.96 -2.328637870e+00 1.98 -2.309322086e+00 2.00 -2.287281000e+00 2.02 -2.262821355e+00 2.04 -2.236225423e+00 2.06 -2.207752748e+00 2.08 -2.177641779e+00 2.10 -2.146111391e+00 2.12 -2.113362300e+00 2.14 -2.079578387e+00 2.16 -2.044927925e+00 2.18 -2.009564725e+00 2.20 -1.973629207e+00 2.22 -1.937249393e+00 2.24 -1.900541832e+00 2.26 -1.863612459e+00 2.28 -1.826557402e+00 2.30 -1.789463724e+00 2.32 -1.752410117e+00 2.34 -1.715467547e+00 2.36 -1.678699854e+00 2.38 -1.642164308e+00 2.40 -1.605912126e+00 2.42 -1.569988952e+00 2.44 -1.534435306e+00 2.46 -1.499286992e+00 2.48 -1.464575487e+00 2.50 -1.430328295e+00 2.52 -1.396569275e+00 2.54 -1.363318950e+00 2.56 -1.330594787e+00 2.58 -1.298411462e+00 2.60 -1.266781099e+00 2.62 -1.235713500e+00 2.64 -1.205216344e+00 2.66 -1.175295388e+00 2.68 -1.145954636e+00 2.70 -1.117196510e+00 2.72 -1.089021993e+00 2.74 -1.061430775e+00 2.76 -1.034421378e+00 2.78 -1.007991274e+00 2.80 -9.821369939e-01 2.82 -9.568542298e-01 2.84 -9.321379239e-01 2.86 -9.079823550e-01 2.88 -8.843812155e-01 2.90 -8.613276824e-01 2.92 -8.388144832e-01 2.94 -8.168339551e-01 2.96 -7.953780999e-01 2.98 -7.744386339e-01 3.00 -7.540070336e-01 3.02 -7.340745773e-01 3.04 -7.146323829e-01 3.06 -6.956714425e-01 3.08 -6.771826537e-01 3.10 -6.591568478e-01 3.12 -6.415848158e-01 3.14 -6.244573315e-01 3.16 -6.077651722e-01 3.18 -5.914991381e-01 3.20 -5.756500688e-01 3.22 -5.602088585e-01 3.24 -5.451664696e-01 3.26 -5.305139446e-01 3.28 -5.162424171e-01 3.30 -5.023431206e-01 3.32 -4.888073973e-01 3.34 -4.756267048e-01 3.36 -4.627926228e-01 3.38 -4.502968579e-01 3.40 -4.381312486e-01 3.42 -4.262877687e-01 3.44 -4.147585309e-01 3.46 -4.035357886e-01 3.48 -3.926119387e-01 3.50 -3.819795224e-01 3.52 -3.716312265e-01 3.54 -3.615598841e-01 3.56 -3.517584744e-01 3.58 -3.422201231e-01 3.60 -3.329381019e-01 3.62 -3.239058274e-01 3.64 -3.151168607e-01 3.66 -3.065649062e-01 3.68 -2.982438098e-01 3.70 -2.901475583e-01 3.72 -2.822702769e-01 3.74 -2.746062279e-01 3.76 -2.671498089e-01 3.78 -2.598955505e-01 3.80 -2.528381148e-01 3.82 -2.459722925e-01 3.84 -2.392930014e-01 3.86 -2.327952841e-01 3.88 -2.264743054e-01 3.90 -2.203253502e-01 3.92 -2.143438214e-01 3.94 -2.085252372e-01 3.96 -2.028652291e-01 3.98 -1.973595394e-01 4.00 -1.920040188e-01 4.02 -1.867946245e-01 4.04 -1.817274171e-01 4.06 -1.767985594e-01 4.08 -1.720043130e-01 4.10 -1.673410368e-01 4.12 -1.628051847e-01 4.14 -1.583933029e-01 4.16 -1.541020284e-01 4.18 -1.499280864e-01 4.20 -1.458682885e-01 4.22 -1.419195302e-01 4.24 -1.380787893e-01 4.26 -1.343431484e-01 4.28 -1.307102041e-01 4.30 -1.271782383e-01 4.32 -1.237444419e-01 4.34 -1.204016925e-01 4.36 -1.171493826e-01 4.38 -1.139861175e-01 4.40 -1.109094590e-01 4.42 -1.079170347e-01 4.44 -1.050065362e-01 4.46 -1.021757175e-01 4.48 -9.942239313e-02 4.50 -9.674443712e-02 4.52 -9.413978095e-02 4.54 -9.160641222e-02 4.56 -8.914237320e-02 4.58 -8.674575934e-02 4.60 -8.441471788e-02 4.62 -8.214744649e-02 4.64 -7.994219193e-02 4.66 -7.779724873e-02 4.68 -7.571095795e-02 4.70 -7.368170592e-02 4.72 -7.170792305e-02 4.74 -6.978808261e-02 4.76 -6.792069965e-02 4.78 -6.610432982e-02 4.80 -6.433756834e-02 4.82 -6.261904887e-02 4.84 -6.094744254e-02 4.86 -5.932145689e-02 4.88 -5.773983495e-02 4.90 -5.620135422e-02 4.92 -5.479203281e-02 4.94 -5.451168901e-02 4.96 -5.578145711e-02 4.98 -4.579313742e-02 5.00 -7.295526886e-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