# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Daw-M-S-Lawson-J-W-Bauschlicher-C-W--Zr-B # implementation = 2011--Daw-M-S--Zr-B--LAMMPS--ipr1 # composition = BZr2 # 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 2022-06-09 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 9.126645975e+02 0.92 8.339330600e+02 0.94 7.626468036e+02 0.96 6.978590602e+02 0.98 6.388933419e+02 1.00 5.852016285e+02 1.02 5.363171270e+02 1.04 4.918728592e+02 1.06 4.513424195e+02 1.08 4.142845899e+02 1.10 3.803608561e+02 1.12 3.492727444e+02 1.14 3.207694321e+02 1.16 2.946449378e+02 1.18 2.707709452e+02 1.20 2.489050322e+02 1.22 2.288237480e+02 1.24 2.103862865e+02 1.26 1.934385559e+02 1.28 1.778458977e+02 1.30 1.634709123e+02 1.32 1.502014891e+02 1.34 1.379522279e+02 1.36 1.266592184e+02 1.38 1.162607785e+02 1.40 1.067192243e+02 1.42 9.797142971e+01 1.44 8.991152178e+01 1.46 8.248857510e+01 1.48 7.565999506e+01 1.50 6.935947947e+01 1.52 6.351193392e+01 1.54 5.805864590e+01 1.56 5.301204550e+01 1.58 4.835061166e+01 1.60 4.404483374e+01 1.62 4.006756523e+01 1.64 3.639972748e+01 1.66 3.303386853e+01 1.68 2.994042538e+01 1.70 2.708529886e+01 1.72 2.443186489e+01 1.74 2.193903850e+01 1.76 1.956266607e+01 1.78 1.726312529e+01 1.80 1.503723819e+01 1.82 1.292989354e+01 1.84 1.108840377e+01 1.86 9.602019324e+00 1.88 8.247623632e+00 1.90 6.991015688e+00 1.92 5.818490772e+00 1.94 4.720753376e+00 1.96 3.704498767e+00 1.98 2.770402020e+00 2.00 1.913082718e+00 2.02 1.131756451e+00 2.04 4.211448720e-01 2.06 -2.254848950e-01 2.08 -8.148048056e-01 2.10 -1.353136285e+00 2.12 -1.846184198e+00 2.14 -2.298831273e+00 2.16 -2.715019639e+00 2.18 -3.096351646e+00 2.20 -3.442006624e+00 2.22 -3.754452038e+00 2.24 -4.036134998e+00 2.26 -4.289329666e+00 2.28 -4.516149556e+00 2.30 -4.718558928e+00 2.32 -4.893745817e+00 2.34 -5.039737237e+00 2.36 -5.160077541e+00 2.38 -5.258700242e+00 2.40 -5.339674467e+00 2.42 -5.406938374e+00 2.44 -5.464045238e+00 2.46 -5.513947918e+00 2.48 -5.558844332e+00 2.50 -5.600099938e+00 2.52 -5.634806402e+00 2.54 -5.660097151e+00 2.56 -5.676729032e+00 2.58 -5.685405518e+00 2.60 -5.686780394e+00 2.62 -5.681461183e+00 2.64 -5.670012343e+00 2.66 -5.652958232e+00 2.68 -5.630785873e+00 2.70 -5.603947529e+00 2.72 -5.572863095e+00 2.74 -5.537922333e+00 2.76 -5.499486943e+00 2.78 -5.457892500e+00 2.80 -5.413450253e+00 2.82 -5.366257490e+00 2.84 -5.306763203e+00 2.86 -5.231008293e+00 2.88 -5.141618318e+00 2.90 -5.041812138e+00 2.92 -4.935242442e+00 2.94 -4.825807486e+00 2.96 -4.717434077e+00 2.98 -4.613837832e+00 3.00 -4.518275221e+00 3.02 -4.433310733e+00 3.04 -4.360628310e+00 3.06 -4.300915559e+00 3.08 -4.248597675e+00 3.10 -4.195937566e+00 3.12 -4.142967661e+00 3.14 -4.089770520e+00 3.16 -4.036422293e+00 3.18 -3.982993148e+00 3.20 -3.924593352e+00 3.22 -3.855381581e+00 3.24 -3.776003197e+00 3.26 -3.687225148e+00 3.28 -3.589904061e+00 3.30 -3.484970390e+00 3.32 -3.373408667e+00 3.34 -3.256234490e+00 3.36 -3.134469238e+00 3.38 -3.009108669e+00 3.40 -2.880226404e+00 3.42 -2.706606511e+00 3.44 -2.511483978e+00 3.46 -2.344736056e+00 3.48 -2.209306917e+00 3.50 -2.106664013e+00 3.52 -2.037223054e+00 3.54 -1.999623011e+00 3.56 -1.971855739e+00 3.58 -1.944349502e+00 3.60 -1.917110653e+00 3.62 -1.890144780e+00 3.64 -1.863456762e+00 3.66 -1.837050817e+00 3.68 -1.810930553e+00 3.70 -1.785099013e+00 3.72 -1.759558715e+00 3.74 -1.734311692e+00 3.76 -1.709359527e+00 3.78 -1.684703389e+00 3.80 -1.660344064e+00 3.82 -1.636281984e+00 3.84 -1.612517256e+00 3.86 -1.589049684e+00 3.88 -1.565878799e+00 3.90 -1.543003875e+00 3.92 -1.520423954e+00 3.94 -1.498137864e+00 3.96 -1.476144237e+00 3.98 -1.454441527e+00 4.00 -1.428495898e+00 4.02 -1.389754850e+00 4.04 -1.338667452e+00 4.06 -1.275982591e+00 4.08 -1.202503927e+00 4.10 -1.119085788e+00 4.12 -1.026632517e+00 4.14 -9.261055036e-01 4.16 -8.185461875e-01 4.18 -7.051312216e-01 4.20 -5.872911204e-01 4.22 -4.669502452e-01 4.24 -3.469829391e-01 4.26 -2.319933295e-01 4.28 -1.293654565e-01 4.30 -4.985637659e-02 4.32 -5.802223159e-03 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