# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Ko-W-S-Shim-J-H-Lee-B-J--Al-H # implementation = 2011--Ko-W-S--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 4.185444219e+01 0.88 3.829064911e+01 0.90 3.499343962e+01 0.92 3.194336667e+01 0.94 2.912242478e+01 0.96 2.651394153e+01 0.98 2.410247673e+01 1.00 2.187372901e+01 1.02 1.981444938e+01 1.04 1.791236121e+01 1.06 1.615608636e+01 1.08 1.453507691e+01 1.10 1.303955222e+01 1.12 1.166044084e+01 1.14 1.038932702e+01 1.16 9.218401333e+00 1.18 8.140415300e+00 1.20 7.148639477e+00 1.22 6.236824925e+00 1.24 5.399167669e+00 1.26 4.630275980e+00 1.28 3.925140203e+00 1.30 3.279104953e+00 1.32 2.687843459e+00 1.34 2.147333902e+00 1.36 1.653837565e+00 1.38 1.203878650e+00 1.40 7.942256255e-01 1.42 4.218739810e-01 1.44 8.403026492e-02 1.46 -2.219026944e-01 1.48 -4.983394791e-01 1.50 -7.475247764e-01 1.52 -9.715451515e-01 1.54 -1.172339978e+00 1.56 -1.351711585e+00 1.58 -1.511334689e+00 1.60 -1.652765159e+00 1.62 -1.777448173e+00 1.64 -1.886725804e+00 1.66 -1.981844084e+00 1.68 -2.063959579e+00 1.70 -2.134145521e+00 1.72 -2.193397513e+00 1.74 -2.242638851e+00 1.76 -2.282725489e+00 1.78 -2.314450664e+00 1.80 -2.338549207e+00 1.82 -2.355701575e+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 -2.113362301e+00 2.14 -2.079578388e+00 2.16 -2.044927925e+00 2.18 -2.009564725e+00 2.20 -1.973629208e+00 2.22 -1.937249394e+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 -1.715467548e+00 2.36 -1.678699855e+00 2.38 -1.642164309e+00 2.40 -1.605912127e+00 2.42 -1.569988953e+00 2.44 -1.534435307e+00 2.46 -1.499286993e+00 2.48 -1.464575488e+00 2.50 -1.430328296e+00 2.52 -1.396569276e+00 2.54 -1.363318951e+00 2.56 -1.330594788e+00 2.58 -1.298411463e+00 2.60 -1.266781100e+00 2.62 -1.235713501e+00 2.64 -1.205216345e+00 2.66 -1.175295389e+00 2.68 -1.145954637e+00 2.70 -1.117196511e+00 2.72 -1.089021994e+00 2.74 -1.061430776e+00 2.76 -1.034421379e+00 2.78 -1.007991275e+00 2.80 -9.821369950e-01 2.82 -9.568542308e-01 2.84 -9.321379249e-01 2.86 -9.079823561e-01 2.88 -8.843812165e-01 2.90 -8.613276834e-01 2.92 -8.388144842e-01 2.94 -8.168339561e-01 2.96 -7.953781009e-01 2.98 -7.744386349e-01 3.00 -7.540070346e-01 3.02 -7.340745783e-01 3.04 -7.146323839e-01 3.06 -6.956714435e-01 3.08 -6.771826546e-01 3.10 -6.591568487e-01 3.12 -6.415848167e-01 3.14 -6.244573324e-01 3.16 -6.077651731e-01 3.18 -5.914991390e-01 3.20 -5.756500697e-01 3.22 -5.602088594e-01 3.24 -5.451664704e-01 3.26 -5.305139455e-01 3.28 -5.162424179e-01 3.30 -5.023431214e-01 3.32 -4.888073981e-01 3.34 -4.756267056e-01 3.36 -4.627926236e-01 3.38 -4.502968587e-01 3.40 -4.381312493e-01 3.42 -4.262877695e-01 3.44 -4.147585316e-01 3.46 -4.035357894e-01 3.48 -3.926119394e-01 3.50 -3.819795231e-01 3.52 -3.716312272e-01 3.54 -3.615598848e-01 3.56 -3.517584751e-01 3.58 -3.422201238e-01 3.60 -3.329381025e-01 3.62 -3.239058280e-01 3.64 -3.151168614e-01 3.66 -3.065649068e-01 3.68 -2.982438104e-01 3.70 -2.901475589e-01 3.72 -2.822702774e-01 3.74 -2.746062284e-01 3.76 -2.671498094e-01 3.78 -2.598955511e-01 3.80 -2.528381153e-01 3.82 -2.459722930e-01 3.84 -2.392930019e-01 3.86 -2.327952846e-01 3.88 -2.264743059e-01 3.90 -2.203253507e-01 3.92 -2.143438219e-01 3.94 -2.085252377e-01 3.96 -2.028652295e-01 3.98 -1.973595398e-01 4.00 -1.920040930e-01 4.02 -1.867962659e-01 4.04 -1.817354687e-01 4.06 -1.768176576e-01 4.08 -1.720250980e-01 4.10 -1.673600740e-01 4.12 -1.628226206e-01 4.14 -1.584092719e-01 4.16 -1.541166536e-01 4.18 -1.499414807e-01 4.20 -1.458805550e-01 4.22 -1.419307638e-01 4.24 -1.380890768e-01 4.26 -1.343525446e-01 4.28 -1.307182967e-01 4.30 -1.271835393e-01 4.32 -1.237455533e-01 4.34 -1.204016928e-01 4.36 -1.171493829e-01 4.38 -1.139861178e-01 4.40 -1.109094593e-01 4.42 -1.079170350e-01 4.44 -1.050065365e-01 4.46 -1.021757177e-01 4.48 -9.942239339e-02 4.50 -9.674443737e-02 4.52 -9.413978119e-02 4.54 -9.160641246e-02 4.56 -8.914237344e-02 4.58 -8.674575957e-02 4.60 -8.441471810e-02 4.62 -8.225146557e-02 4.64 -8.143282115e-02 4.66 -8.203865865e-02 4.68 -6.584735928e-02 4.70 -9.461915234e-23 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