# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Zr # implementation = 2022--Fereidonnejad-R--Al-Zr--LAMMPS--ipr1 # composition = AlZr2 # 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 2022-10-04 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 1.682972538e+02 0.92 1.608511578e+02 0.94 1.536813613e+02 0.96 1.467790390e+02 0.98 1.401355929e+02 1.00 1.337426495e+02 1.02 1.275920559e+02 1.04 1.216758771e+02 1.06 1.159863921e+02 1.08 1.105160904e+02 1.10 1.052576685e+02 1.12 1.002040260e+02 1.14 9.534826224e+01 1.16 9.068367178e+01 1.18 8.620374118e+01 1.20 8.190214485e+01 1.22 7.777274122e+01 1.24 7.380956887e+01 1.26 7.000684259e+01 1.28 6.635894950e+01 1.30 6.286044521e+01 1.32 5.950604991e+01 1.34 5.629064457e+01 1.36 5.320926712e+01 1.38 5.025710866e+01 1.40 4.742950974e+01 1.42 4.472195662e+01 1.44 4.213007766e+01 1.46 3.964963967e+01 1.48 3.727654436e+01 1.50 3.500682481e+01 1.52 3.283664202e+01 1.54 3.076228148e+01 1.56 2.878014983e+01 1.58 2.688677159e+01 1.60 2.507878586e+01 1.62 2.335294317e+01 1.64 2.170610237e+01 1.66 2.013522757e+01 1.68 1.863738511e+01 1.70 1.720974065e+01 1.72 1.584955628e+01 1.74 1.455418770e+01 1.76 1.332108148e+01 1.78 1.214777237e+01 1.80 1.103188062e+01 1.82 9.971109488e+00 1.84 8.963242647e+00 1.86 8.006141785e+00 1.88 7.097744191e+00 1.90 6.236060426e+00 1.92 5.419172047e+00 1.94 4.645229380e+00 1.96 3.912449369e+00 1.98 3.219113459e+00 2.00 2.563565548e+00 2.02 1.944209989e+00 2.04 1.359509641e+00 2.06 8.079839846e-01 2.08 2.882072728e-01 2.10 -2.011932563e-01 2.12 -6.615391205e-01 2.14 -1.094102285e+00 2.16 -1.500106810e+00 2.18 -1.880730444e+00 2.20 -2.237106181e+00 2.22 -2.570323765e+00 2.24 -2.881431152e+00 2.26 -3.171435933e+00 2.28 -3.441306714e+00 2.30 -3.691974447e+00 2.32 -3.924333736e+00 2.34 -4.139244089e+00 2.36 -4.337531140e+00 2.38 -4.519987835e+00 2.40 -4.687375574e+00 2.42 -4.840425325e+00 2.44 -4.979838699e+00 2.46 -5.106288996e+00 2.48 -5.220422211e+00 2.50 -5.322858017e+00 2.52 -5.414190706e+00 2.54 -5.494990114e+00 2.56 -5.565802500e+00 2.58 -5.627151411e+00 2.60 -5.679538510e+00 2.62 -5.723444382e+00 2.64 -5.759329308e+00 2.66 -5.787634020e+00 2.68 -5.808780428e+00 2.70 -5.823172320e+00 2.72 -5.831196044e+00 2.74 -5.833221165e+00 2.76 -5.829601096e+00 2.78 -5.820673716e+00 2.80 -5.806761959e+00 2.82 -5.788174384e+00 2.84 -5.765205734e+00 2.86 -5.738137462e+00 2.88 -5.707238251e+00 2.90 -5.672764674e+00 2.92 -5.634968971e+00 2.94 -5.594101376e+00 2.96 -5.550399867e+00 2.98 -5.504089922e+00 3.00 -5.455385091e+00 3.02 -5.404487553e+00 3.04 -5.351588637e+00 3.06 -5.296869332e+00 3.08 -5.240500767e+00 3.10 -5.182644675e+00 3.12 -5.123453833e+00 3.14 -5.063072484e+00 3.16 -5.001636747e+00 3.18 -4.939274997e+00 3.20 -4.876108239e+00 3.22 -4.812250459e+00 3.24 -4.747808963e+00 3.26 -4.682884703e+00 3.28 -4.617572579e+00 3.30 -4.551961742e+00 3.32 -4.486135867e+00 3.34 -4.420173433e+00 3.36 -4.354147970e+00 3.38 -4.288128311e+00 3.40 -4.222178827e+00 3.42 -4.156359646e+00 3.44 -4.090726872e+00 3.46 -4.025332787e+00 3.48 -3.960226048e+00 3.50 -3.895451869e+00 3.52 -3.831052202e+00 3.54 -3.767065908e+00 3.56 -3.703528913e+00 3.58 -3.640474367e+00 3.60 -3.577932788e+00 3.62 -3.515932205e+00 3.64 -3.454498291e+00 3.66 -3.393654486e+00 3.68 -3.333422125e+00 3.70 -3.273820549e+00 3.72 -3.214867218e+00 3.74 -3.156577814e+00 3.76 -3.098966340e+00 3.78 -3.042045220e+00 3.80 -2.985825385e+00 3.82 -2.930316359e+00 3.84 -2.875526344e+00 3.86 -2.821462298e+00 3.88 -2.768130005e+00 3.90 -2.715534152e+00 3.92 -2.663678391e+00 3.94 -2.612565402e+00 3.96 -2.562196961e+00 3.98 -2.512573990e+00 4.00 -2.463696614e+00 4.02 -2.415564214e+00 4.04 -2.368175476e+00 4.06 -2.321528438e+00 4.08 -2.275620533e+00 4.10 -2.230448632e+00 4.12 -2.186009084e+00 4.14 -2.142297755e+00 4.16 -2.099310062e+00 4.18 -2.057041006e+00 4.20 -2.015485208e+00 4.22 -1.974636937e+00 4.24 -1.934490139e+00 4.26 -1.893598168e+00 4.28 -1.821779961e+00 4.30 -1.609326922e+00 4.32 -1.064672169e+00 4.34 -9.080016614e-01 4.36 -8.883450092e-01 4.38 -8.690969938e-01 4.40 -8.502504417e-01 4.42 -8.317982040e-01 4.44 -8.137331637e-01 4.46 -7.960482429e-01 4.48 -7.787364092e-01 4.50 -7.617906817e-01 4.52 -7.452041364e-01 4.54 -7.289699112e-01 4.56 -7.130812104e-01 4.58 -6.975313090e-01 4.60 -6.823135563e-01 4.62 -6.674213793e-01 4.64 -6.528482857e-01 4.66 -6.385878667e-01 4.68 -6.246337992e-01 4.70 -6.109798483e-01 4.72 -5.976198686e-01 4.74 -5.845478061e-01 4.76 -5.717576995e-01 4.78 -5.592436813e-01 4.80 -5.469999785e-01 4.82 -5.350209137e-01 4.84 -5.233009051e-01 4.86 -5.118344673e-01 4.88 -5.006162112e-01 4.90 -4.896408442e-01 4.92 -4.781135208e-01 4.94 -4.559870838e-01 4.96 -3.944351732e-01 4.98 -2.376447119e-01 5.00 -4.480564551e-22 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