# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1996--Farkas-D-Jones-C--Nb-Ti-Al # implementation = 1996--Farkas-D--Nb-Ti-Al--LAMMPS--ipr1 # composition = Al2Nb # 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 nan 0.92 nan 0.94 nan 0.96 6.620181860e+05 0.98 5.845534190e+05 1.00 5.172617262e+05 1.02 4.586568162e+05 1.04 4.074503199e+05 1.06 3.625836643e+05 1.08 3.231705472e+05 1.10 2.884655756e+05 1.12 2.578222516e+05 1.14 2.306977647e+05 1.16 2.066401532e+05 1.18 1.852579050e+05 1.20 1.662191997e+05 1.22 1.492245098e+05 1.24 1.340237337e+05 1.26 1.204080138e+05 1.28 1.081917320e+05 1.30 9.721823821e+04 1.32 8.735098418e+04 1.34 7.845508505e+04 1.36 7.041666350e+04 1.38 6.314422217e+04 1.40 5.655708255e+04 1.42 5.057951057e+04 1.44 4.514967892e+04 1.46 4.020484595e+04 1.48 3.570089671e+04 1.50 3.159537526e+04 1.52 2.784515092e+04 1.54 2.441106091e+04 1.56 2.126306249e+04 1.58 1.837450947e+04 1.60 1.572236541e+04 1.62 1.328385967e+04 1.64 1.104087982e+04 1.66 8.976553449e+03 1.68 7.075755658e+03 1.70 5.324943133e+03 1.72 3.710230603e+03 1.74 2.268549013e+03 1.76 1.283281745e+03 1.78 6.717735492e+02 1.80 3.127285215e+02 1.82 1.180792170e+02 1.84 2.595970929e+01 1.86 -7.666300014e+00 1.88 -1.367457291e+01 1.90 -1.207947826e+01 1.92 -1.106834286e+01 1.94 -1.018011914e+01 1.96 -9.401812615e+00 1.98 -8.721114038e+00 2.00 -8.125954713e+00 2.02 -7.605786529e+00 2.04 -7.150492720e+00 2.06 -6.750114391e+00 2.08 -6.406485939e+00 2.10 -6.120472443e+00 2.12 -5.885304629e+00 2.14 -5.694771728e+00 2.16 -5.542693221e+00 2.18 -5.421053063e+00 2.20 -5.325838319e+00 2.22 -5.254210925e+00 2.24 -5.204756204e+00 2.26 -5.172878436e+00 2.28 -5.154151542e+00 2.30 -5.144386210e+00 2.32 -5.140478138e+00 2.34 -5.144046035e+00 2.36 -5.153321312e+00 2.38 -5.166290603e+00 2.40 -5.181470941e+00 2.42 -5.197463508e+00 2.44 -5.212739528e+00 2.46 -5.226364198e+00 2.48 -5.291448376e+00 2.50 -4.666851350e+00 2.52 -4.677279696e+00 2.54 -4.683426708e+00 2.56 -4.685249785e+00 2.58 -4.682770435e+00 2.60 -4.676082509e+00 2.62 -4.665332472e+00 2.64 -4.650708432e+00 2.66 -4.632426688e+00 2.68 -4.610720451e+00 2.70 -4.585828707e+00 2.72 -4.557985167e+00 2.74 -4.527405922e+00 2.76 -4.494212825e+00 2.78 -4.457057650e+00 2.80 -4.414861250e+00 2.82 -4.369201130e+00 2.84 -4.321849568e+00 2.86 -4.273015003e+00 2.88 -4.222896871e+00 2.90 -4.171682671e+00 2.92 -4.119551894e+00 2.94 -4.066655245e+00 2.96 -4.012890293e+00 2.98 -3.958294398e+00 3.00 -3.902959363e+00 3.02 -3.846967486e+00 3.04 -3.790395890e+00 3.06 -3.733311848e+00 3.08 -3.675774648e+00 3.10 -3.617843013e+00 3.12 -3.559564337e+00 3.14 -3.500983019e+00 3.16 -3.442140706e+00 3.18 -3.383072247e+00 3.20 -3.323811304e+00 3.22 -3.264388498e+00 3.24 -3.204831515e+00 3.26 -3.145164907e+00 3.28 -3.085414998e+00 3.30 -3.025603794e+00 3.32 -2.965753515e+00 3.34 -2.905887170e+00 3.36 -2.846026514e+00 3.38 -2.786196030e+00 3.40 -2.726415655e+00 3.42 -2.666526559e+00 3.44 -2.606410588e+00 3.46 -2.546071818e+00 3.48 -2.485498001e+00 3.50 -2.424986948e+00 3.52 -2.365454567e+00 3.54 -2.306962719e+00 3.56 -2.249505398e+00 3.58 -2.193073649e+00 3.60 -2.137661926e+00 3.62 -2.083035427e+00 3.64 -2.028975822e+00 3.66 -1.975496606e+00 3.68 -1.922609169e+00 3.70 -1.870325650e+00 3.72 -1.818658591e+00 3.74 -1.767620559e+00 3.76 -1.717223510e+00 3.78 -1.667479151e+00 3.80 -1.618402048e+00 3.82 -1.570002655e+00 3.84 -1.522294337e+00 3.86 -1.475291515e+00 3.88 -1.429003286e+00 3.90 -1.383442329e+00 3.92 -1.338630324e+00 3.94 -1.294582553e+00 3.96 -1.251289729e+00 3.98 -1.208751712e+00 4.00 -1.167038762e+00 4.02 -1.126239580e+00 4.04 -1.086274827e+00 4.06 -1.046924892e+00 4.08 -1.008168407e+00 4.10 -9.704657075e-01 4.12 -9.344098752e-01 4.14 -9.000870704e-01 4.16 -8.661919115e-01 4.18 -8.307761100e-01 4.20 -7.937533576e-01 4.22 -7.567712615e-01 4.24 -7.244387618e-01 4.26 -6.985462821e-01 4.28 -6.799424080e-01 4.30 -6.632621161e-01 4.32 -6.415236917e-01 4.34 -6.080462199e-01 4.36 -5.532053510e-01 4.38 -4.814745657e-01 4.40 -4.017479360e-01 4.42 -3.199497615e-01 4.44 -2.464551560e-01 4.46 -1.885740296e-01 4.48 -1.468080779e-01 4.50 -1.206762866e-01 4.52 -1.080760889e-01 4.54 -1.062805747e-01 4.56 -1.111005522e-01 4.58 -1.190479404e-01 4.60 -1.278412686e-01 4.62 -1.385447960e-01 4.64 -1.503123433e-01 4.66 -1.616692176e-01 4.68 -1.717118951e-01 4.70 -1.799589342e-01 4.72 -1.862205288e-01 4.74 -1.904852224e-01 4.76 1.850511962e-03 4.78 4.237305170e-05 4.80 -2.411775320e-05 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