# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C # implementation = 2021--Plummer-G--Ti-Al-C--LAMMPS--ipr1 # composition = AlC2 # 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 3.244250121e+02 0.80 2.905469367e+02 0.82 2.609259756e+02 0.84 2.349738251e+02 0.86 2.118459521e+02 0.88 1.912952151e+02 0.90 1.732407330e+02 0.92 1.572880113e+02 0.94 1.428882716e+02 0.96 1.294591429e+02 0.98 1.169848885e+02 1.00 1.055469996e+02 1.02 9.520501663e+01 1.04 8.600244457e+01 1.06 7.797824716e+01 1.08 7.110505891e+01 1.10 6.512254986e+01 1.12 5.971462871e+01 1.14 5.475066238e+01 1.16 5.003754388e+01 1.18 4.554339247e+01 1.20 4.115394948e+01 1.22 3.685562417e+01 1.24 3.267453345e+01 1.26 2.864459490e+01 1.28 2.485542239e+01 1.30 2.147484959e+01 1.32 1.871314823e+01 1.34 1.632733241e+01 1.36 1.413164003e+01 1.38 1.213753987e+01 1.40 1.038420627e+01 1.42 8.938412836e+00 1.44 7.852633527e+00 1.46 6.945509288e+00 1.48 6.108141664e+00 1.50 5.334789751e+00 1.52 4.616402023e+00 1.54 3.948758448e+00 1.56 3.329314331e+00 1.58 2.755717106e+00 1.60 2.225730833e+00 1.62 1.728075001e+00 1.64 1.250041073e+00 1.66 7.916050877e-01 1.68 3.481364579e-01 1.70 -9.080982563e-02 1.72 -5.428359318e-01 1.74 -1.034240103e+00 1.76 -1.601399939e+00 1.78 -2.289629222e+00 1.80 -3.135652809e+00 1.82 -4.120385792e+00 1.84 -5.063507929e+00 1.86 -5.573079878e+00 1.88 -5.660490304e+00 1.90 -5.733135221e+00 1.92 -5.795291488e+00 1.94 -5.847628448e+00 1.96 -5.890777279e+00 1.98 -5.925333171e+00 2.00 -5.951857379e+00 2.02 -5.970879155e+00 2.04 -5.982897564e+00 2.06 -5.988383196e+00 2.08 -5.987779772e+00 2.10 -5.981505666e+00 2.12 -5.970285664e+00 2.14 -5.956602745e+00 2.16 -5.940568201e+00 2.18 -5.921822018e+00 2.20 -5.900060197e+00 2.22 -5.875044013e+00 2.24 -5.846604362e+00 2.26 -5.811929535e+00 2.28 -5.749473174e+00 2.30 -5.654536327e+00 2.32 -5.527292544e+00 2.34 -5.368250801e+00 2.36 -5.178292213e+00 2.38 -4.958704684e+00 2.40 -4.711215689e+00 2.42 -4.438023534e+00 2.44 -4.141827359e+00 2.46 -3.825856021e+00 2.48 -3.493889127e+00 2.50 -3.149950823e+00 2.52 -2.798157155e+00 2.54 -2.443081473e+00 2.56 -2.089782305e+00 2.58 -1.743805855e+00 2.60 -1.411175825e+00 2.62 -1.098356858e+00 2.64 -8.121666354e-01 2.66 -5.595978509e-01 2.68 -3.475024195e-01 2.70 -1.821007438e-01 2.72 -6.832650416e-02 2.74 -9.105677866e-03 2.76 0.000000000e+00 2.78 0.000000000e+00 2.80 0.000000000e+00 2.82 0.000000000e+00 2.84 0.000000000e+00 2.86 0.000000000e+00 2.88 0.000000000e+00 2.90 0.000000000e+00 2.92 0.000000000e+00 2.94 0.000000000e+00 2.96 0.000000000e+00 2.98 0.000000000e+00 3.00 0.000000000e+00 3.02 0.000000000e+00 3.04 0.000000000e+00 3.06 0.000000000e+00 3.08 0.000000000e+00 3.10 0.000000000e+00 3.12 0.000000000e+00 3.14 0.000000000e+00 3.16 0.000000000e+00 3.18 0.000000000e+00 3.20 0.000000000e+00 3.22 0.000000000e+00 3.24 0.000000000e+00 3.26 0.000000000e+00 3.28 0.000000000e+00 3.30 0.000000000e+00 3.32 0.000000000e+00 3.34 0.000000000e+00 3.36 0.000000000e+00 3.38 0.000000000e+00 3.40 0.000000000e+00 3.42 0.000000000e+00 3.44 0.000000000e+00 3.46 0.000000000e+00 3.48 0.000000000e+00 3.50 0.000000000e+00 3.52 0.000000000e+00 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 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