# 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 = Al2Zr # 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 1.638692279e+02 0.92 1.558177591e+02 0.94 1.481303668e+02 0.96 1.407910221e+02 0.98 1.337843991e+02 1.00 1.270958443e+02 1.02 1.207113464e+02 1.04 1.146175085e+02 1.06 1.088015207e+02 1.08 1.032511345e+02 1.10 9.795463764e+01 1.12 9.290083104e+01 1.14 8.807900582e+01 1.16 8.347892191e+01 1.18 7.909078738e+01 1.20 7.490523877e+01 1.22 7.091332221e+01 1.24 6.710647549e+01 1.26 6.347651083e+01 1.28 6.001559843e+01 1.30 5.671625081e+01 1.32 5.357130773e+01 1.34 5.057392192e+01 1.36 4.771754529e+01 1.38 4.499591586e+01 1.40 4.240304526e+01 1.42 3.993320667e+01 1.44 3.758092345e+01 1.46 3.534095818e+01 1.48 3.320830217e+01 1.50 3.117816549e+01 1.52 2.924596742e+01 1.54 2.740732728e+01 1.56 2.565805573e+01 1.58 2.399414641e+01 1.60 2.241176794e+01 1.62 2.090725632e+01 1.64 1.947710761e+01 1.66 1.811797097e+01 1.68 1.682664198e+01 1.70 1.560005629e+01 1.72 1.443528349e+01 1.74 1.332952129e+01 1.76 1.228008997e+01 1.78 1.128442702e+01 1.80 1.034008210e+01 1.82 9.444712071e+00 1.84 8.596076440e+00 1.86 7.792032842e+00 1.88 7.030532797e+00 1.90 6.309617638e+00 1.92 5.627414613e+00 1.94 4.982133155e+00 1.96 4.372061326e+00 1.98 3.795562404e+00 2.00 3.251071620e+00 2.02 2.737093048e+00 2.04 2.252196616e+00 2.06 1.795015260e+00 2.08 1.364242189e+00 2.10 9.586282824e-01 2.12 5.769795864e-01 2.14 2.181549328e-01 2.16 -1.189363501e-01 2.18 -4.353366196e-01 2.20 -7.320420109e-01 2.22 -1.010004437e+00 2.24 -1.270133501e+00 2.26 -1.513298326e+00 2.28 -1.740329310e+00 2.30 -1.952019796e+00 2.32 -2.149127681e+00 2.34 -2.332376946e+00 2.36 -2.502459124e+00 2.38 -2.660034705e+00 2.40 -2.805734483e+00 2.42 -2.940160834e+00 2.44 -3.063888958e+00 2.46 -3.177468000e+00 2.48 -3.281419586e+00 2.50 -3.376242623e+00 2.52 -3.462427923e+00 2.54 -3.540422642e+00 2.56 -3.610661913e+00 2.58 -3.673560934e+00 2.60 -3.729515840e+00 2.62 -3.778904531e+00 2.64 -3.822087459e+00 2.66 -3.859408395e+00 2.68 -3.891195148e+00 2.70 -3.917760267e+00 2.72 -3.939401703e+00 2.74 -3.956403442e+00 2.76 -3.969036125e+00 2.78 -3.977557622e+00 2.80 -3.982213595e+00 2.82 -3.983238030e+00 2.84 -3.980853755e+00 2.86 -3.975272921e+00 2.88 -3.966697478e+00 2.90 -3.955319784e+00 2.92 -3.941330339e+00 2.94 -3.924920051e+00 2.96 -3.906269938e+00 2.98 -3.885550830e+00 3.00 -3.862923888e+00 3.02 -3.838541097e+00 3.04 -3.812545743e+00 3.06 -3.785072858e+00 3.08 -3.756249645e+00 3.10 -3.726195888e+00 3.12 -3.695024334e+00 3.14 -3.662841061e+00 3.16 -3.629745828e+00 3.18 -3.595832405e+00 3.20 -3.561188888e+00 3.22 -3.525897999e+00 3.24 -3.490037373e+00 3.26 -3.453679825e+00 3.28 -3.416893606e+00 3.30 -3.379742655e+00 3.32 -3.342286821e+00 3.34 -3.304582091e+00 3.36 -3.266680795e+00 3.38 -3.228631809e+00 3.40 -3.190480738e+00 3.42 -3.152270101e+00 3.44 -3.114039497e+00 3.46 -3.075825769e+00 3.48 -3.037663158e+00 3.50 -2.999583446e+00 3.52 -2.961616093e+00 3.54 -2.923788374e+00 3.56 -2.886125497e+00 3.58 -2.848650725e+00 3.60 -2.811385485e+00 3.62 -2.774349475e+00 3.64 -2.737560766e+00 3.66 -2.701035895e+00 3.68 -2.664789956e+00 3.70 -2.628836686e+00 3.72 -2.593188546e+00 3.74 -2.557856797e+00 3.76 -2.522851575e+00 3.78 -2.488181956e+00 3.80 -2.453856024e+00 3.82 -2.419880934e+00 3.84 -2.386262965e+00 3.86 -2.353007583e+00 3.88 -2.320119486e+00 3.90 -2.287602657e+00 3.92 -2.255460412e+00 3.94 -2.223695441e+00 3.96 -2.192309851e+00 3.98 -2.161305208e+00 4.00 -2.130682570e+00 4.02 -2.100442524e+00 4.04 -2.070585223e+00 4.06 -2.041110409e+00 4.08 -2.012017452e+00 4.10 -1.983305371e+00 4.12 -1.954972863e+00 4.14 -1.927018329e+00 4.16 -1.899439896e+00 4.18 -1.872235438e+00 4.20 -1.845402599e+00 4.22 -1.818938810e+00 4.24 -1.792841311e+00 4.26 -1.767204142e+00 4.28 -1.743996825e+00 4.30 -1.728081745e+00 4.32 -1.716705090e+00 4.34 -1.694428295e+00 4.36 -1.670174523e+00 4.38 -1.646245060e+00 4.40 -1.622637373e+00 4.42 -1.599348825e+00 4.44 -1.576376675e+00 4.46 -1.553718095e+00 4.48 -1.531370177e+00 4.50 -1.509329939e+00 4.52 -1.487594337e+00 4.54 -1.466160267e+00 4.56 -1.445024578e+00 4.58 -1.424184075e+00 4.60 -1.403635527e+00 4.62 -1.383375668e+00 4.64 -1.363401211e+00 4.66 -1.343708843e+00 4.68 -1.324295239e+00 4.70 -1.305157060e+00 4.72 -1.286290958e+00 4.74 -1.267693584e+00 4.76 -1.249361586e+00 4.78 -1.231291615e+00 4.80 -1.213480330e+00 4.82 -1.195924397e+00 4.84 -1.178620492e+00 4.86 -1.161565307e+00 4.88 -1.144755550e+00 4.90 -1.128187944e+00 4.92 -1.110005563e+00 4.94 -1.066214688e+00 4.96 -9.267251400e-01 4.98 -5.576782275e-01 5.00 -5.305172987e-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