# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Hf # implementation = 2022--Fereidonnejad-R--Al-Hf--LAMMPS--ipr1 # composition = Al2Hf # 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 1.846738006e+02 0.92 1.749152585e+02 0.94 1.656380243e+02 0.96 1.568190410e+02 0.98 1.484363346e+02 1.00 1.404689634e+02 1.02 1.328969709e+02 1.04 1.257013401e+02 1.06 1.188639502e+02 1.08 1.123675350e+02 1.10 1.061956432e+02 1.12 1.003326009e+02 1.14 9.476347535e+01 1.16 8.947404064e+01 1.18 8.445074478e+01 1.20 7.968067839e+01 1.22 7.515154478e+01 1.24 7.085163143e+01 1.26 6.676978271e+01 1.28 6.289537392e+01 1.30 5.921828648e+01 1.32 5.572888429e+01 1.34 5.241799110e+01 1.36 4.927686907e+01 1.38 4.629719812e+01 1.40 4.347105639e+01 1.42 4.079090154e+01 1.44 3.824955291e+01 1.46 3.584017447e+01 1.48 3.355625867e+01 1.50 3.139161086e+01 1.52 2.934033464e+01 1.54 2.739681770e+01 1.56 2.555571845e+01 1.58 2.381195316e+01 1.60 2.216068383e+01 1.62 2.059730649e+01 1.64 1.911744010e+01 1.66 1.771691602e+01 1.68 1.639176787e+01 1.70 1.513822194e+01 1.72 1.395268799e+01 1.74 1.283175055e+01 1.76 1.177216056e+01 1.78 1.077082741e+01 1.80 9.824811422e+00 1.82 8.931316589e+00 1.84 8.087683708e+00 1.86 7.291383838e+00 1.88 6.540012038e+00 1.90 5.831281423e+00 1.92 5.163017490e+00 1.94 4.533152713e+00 1.96 3.939721347e+00 1.98 3.380854367e+00 2.00 2.854774974e+00 2.02 2.359794215e+00 2.04 1.894306729e+00 2.06 1.456786701e+00 2.08 1.045784012e+00 2.10 6.599205583e-01 2.12 2.978867639e-01 2.14 -4.156175403e-02 2.16 -3.596073578e-01 2.18 -6.573734056e-01 2.20 -9.359271300e-01 2.22 -1.196282377e+00 2.24 -1.439402210e+00 2.26 -1.666201395e+00 2.28 -1.877548765e+00 2.30 -2.074269466e+00 2.32 -2.257147102e+00 2.34 -2.426925776e+00 2.36 -2.584312024e+00 2.38 -2.729976670e+00 2.40 -2.864556579e+00 2.42 -2.988656334e+00 2.44 -3.102849825e+00 2.46 -3.207681695e+00 2.48 -3.303664271e+00 2.50 -3.391285220e+00 2.52 -3.471032906e+00 2.54 -3.543333835e+00 2.56 -3.608607137e+00 2.58 -3.667250432e+00 2.60 -3.719640906e+00 2.62 -3.766136326e+00 2.64 -3.807076008e+00 2.66 -3.842781738e+00 2.68 -3.873558648e+00 2.70 -3.899696047e+00 2.72 -3.921468218e+00 2.74 -3.939135164e+00 2.76 -3.952942514e+00 2.78 -3.963115877e+00 2.80 -3.969865884e+00 2.82 -3.973392928e+00 2.84 -3.973887676e+00 2.86 -3.971531521e+00 2.88 -3.966497007e+00 2.90 -3.958948241e+00 2.92 -3.949041282e+00 2.94 -3.936923402e+00 2.96 -3.922727864e+00 2.98 -3.906579304e+00 3.00 -3.888596822e+00 3.02 -3.868894222e+00 3.04 -3.847580225e+00 3.06 -3.824758683e+00 3.08 -3.800528776e+00 3.10 -3.774985204e+00 3.12 -3.748218371e+00 3.14 -3.720314563e+00 3.16 -3.691356118e+00 3.18 -3.661421584e+00 3.20 -3.630585879e+00 3.22 -3.598920439e+00 3.24 -3.566493361e+00 3.26 -3.533369539e+00 3.28 -3.499610802e+00 3.30 -3.465276030e+00 3.32 -3.430421288e+00 3.34 -3.395099932e+00 3.36 -3.359362726e+00 3.38 -3.323257950e+00 3.40 -3.286831500e+00 3.42 -3.250126988e+00 3.44 -3.213185840e+00 3.46 -3.176047382e+00 3.48 -3.138748932e+00 3.50 -3.101325881e+00 3.52 -3.063811777e+00 3.54 -3.026238398e+00 3.56 -2.988635829e+00 3.58 -2.951032537e+00 3.60 -2.913455431e+00 3.62 -2.875929936e+00 3.64 -2.838480052e+00 3.66 -2.801128417e+00 3.68 -2.763896362e+00 3.70 -2.726803971e+00 3.72 -2.689870134e+00 3.74 -2.653112597e+00 3.76 -2.616548010e+00 3.78 -2.580191982e+00 3.80 -2.544059118e+00 3.82 -2.508163069e+00 3.84 -2.472516572e+00 3.86 -2.437131491e+00 3.88 -2.402018856e+00 3.90 -2.367188898e+00 3.92 -2.332651091e+00 3.94 -2.298414179e+00 3.96 -2.264486215e+00 3.98 -2.230874591e+00 4.00 -2.197586067e+00 4.02 -2.164626802e+00 4.04 -2.132002381e+00 4.06 -2.099717844e+00 4.08 -2.067777710e+00 4.10 -2.036186003e+00 4.12 -2.004946276e+00 4.14 -1.974061631e+00 4.16 -1.943534747e+00 4.18 -1.913367895e+00 4.20 -1.883562962e+00 4.22 -1.854121470e+00 4.24 -1.825044593e+00 4.26 -1.796431799e+00 4.28 -1.770301726e+00 4.30 -1.751831163e+00 4.32 -1.739640675e+00 4.34 -1.715763854e+00 4.36 -1.688822426e+00 4.38 -1.662226577e+00 4.40 -1.635976333e+00 4.42 -1.610071471e+00 4.44 -1.584511534e+00 4.46 -1.559295845e+00 4.48 -1.534423514e+00 4.50 -1.509893455e+00 4.52 -1.485704393e+00 4.54 -1.461854877e+00 4.56 -1.438343290e+00 4.58 -1.415167858e+00 4.60 -1.392326662e+00 4.62 -1.369817641e+00 4.64 -1.347638609e+00 4.66 -1.325787258e+00 4.68 -1.304261165e+00 4.70 -1.283057805e+00 4.72 -1.262174553e+00 4.74 -1.241608695e+00 4.76 -1.221357431e+00 4.78 -1.201417886e+00 4.80 -1.181787111e+00 4.82 -1.162462094e+00 4.84 -1.143439762e+00 4.86 -1.124716988e+00 4.88 -1.106290594e+00 4.90 -1.088157362e+00 4.92 -1.068733564e+00 4.94 -1.027519878e+00 4.96 -9.021066130e-01 4.98 -5.573220028e-01 5.00 -5.778534715e-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