# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = CFe2 # 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 3.051168724e+02 0.92 2.814987941e+02 0.94 2.594432604e+02 0.96 2.387657349e+02 0.98 2.193397271e+02 1.00 2.010790063e+02 1.02 1.839245459e+02 1.04 1.678344752e+02 1.06 1.527766074e+02 1.08 1.387230862e+02 1.10 1.256467376e+02 1.12 1.135187980e+02 1.14 1.023076352e+02 1.16 9.197816473e+01 1.18 8.249184338e+01 1.20 7.380702966e+01 1.22 6.587957363e+01 1.24 5.866352996e+01 1.26 5.211190787e+01 1.28 4.617740281e+01 1.30 4.081307888e+01 1.32 3.597297502e+01 1.34 3.161261963e+01 1.36 2.768944931e+01 1.38 2.416313287e+01 1.40 2.099580529e+01 1.42 1.815221770e+01 1.44 1.559981470e+01 1.46 1.330876034e+01 1.48 1.125190605e+01 1.50 9.404715641e+00 1.52 7.745158555e+00 1.54 6.253578788e+00 1.56 4.912547297e+00 1.58 3.706704172e+00 1.60 2.622595059e+00 1.62 1.648506728e+00 1.64 7.743062399e-01 1.66 -8.820628055e-03 1.68 -7.087836723e-01 1.70 -1.332757823e+00 1.72 -1.887256591e+00 1.74 -2.378197165e+00 1.76 -2.810974870e+00 1.78 -3.190553895e+00 1.80 -3.521513722e+00 1.82 -3.808078461e+00 1.84 -4.054143726e+00 1.86 -4.263301449e+00 1.88 -4.438863809e+00 1.90 -4.583888495e+00 1.92 -4.701193451e+00 1.94 -4.793372943e+00 1.96 -4.862814533e+00 1.98 -4.911714795e+00 2.00 -4.942093734e+00 2.02 -4.955797599e+00 2.04 -4.954505171e+00 2.06 -4.939761014e+00 2.08 -4.912987523e+00 2.10 -4.875493648e+00 2.12 -4.828483006e+00 2.14 -4.773061453e+00 2.16 -4.710244007e+00 2.18 -4.640958189e+00 2.20 -4.566050785e+00 2.22 -4.486297531e+00 2.24 -4.402408418e+00 2.26 -4.315032458e+00 2.28 -4.224762129e+00 2.30 -4.132137509e+00 2.32 -4.037650150e+00 2.34 -3.941746675e+00 2.36 -3.844832136e+00 2.38 -3.747273144e+00 2.40 -3.649400783e+00 2.42 -3.551513325e+00 2.44 -3.453878758e+00 2.46 -3.356737135e+00 2.48 -3.260302768e+00 2.50 -3.164766261e+00 2.52 -3.070296403e+00 2.54 -2.977041929e+00 2.56 -2.885133156e+00 2.58 -2.794683499e+00 2.60 -2.705790883e+00 2.62 -2.618539055e+00 2.64 -2.532998792e+00 2.66 -2.449229030e+00 2.68 -2.367277910e+00 2.70 -2.287183741e+00 2.72 -2.208975895e+00 2.74 -2.132675639e+00 2.76 -2.058296899e+00 2.78 -1.985846967e+00 2.80 -1.915327156e+00 2.82 -1.846733405e+00 2.84 -1.780056834e+00 2.86 -1.715284260e+00 2.88 -1.652398668e+00 2.90 -1.591379647e+00 2.92 -1.532203791e+00 2.94 -1.474845065e+00 2.96 -1.419275144e+00 2.98 -1.365463722e+00 3.00 -1.313378795e+00 3.02 -1.262986921e+00 3.04 -1.214253456e+00 3.06 -1.167142769e+00 3.08 -1.121618442e+00 3.10 -1.077643446e+00 3.12 -1.035180303e+00 3.14 -9.941912341e-01 3.16 -9.546382942e-01 3.18 -9.164834886e-01 3.20 -8.796888829e-01 3.22 -8.442166993e-01 3.24 -8.100294028e-01 3.26 -7.770897788e-01 3.28 -7.453610009e-01 3.30 -7.148066918e-01 3.32 -6.853909758e-01 3.34 -6.570785257e-01 3.36 -6.298346023e-01 3.38 -6.036250892e-01 3.40 -5.784165221e-01 3.42 -5.541761130e-01 3.44 -5.308717707e-01 3.46 -5.084721171e-01 3.48 -4.869464995e-01 3.50 -4.662650006e-01 3.52 -4.463984445e-01 3.54 -4.273184009e-01 3.56 -4.089971861e-01 3.58 -3.914078627e-01 3.60 -3.745242367e-01 3.62 -3.583208529e-01 3.64 -3.427729893e-01 3.66 -3.278566494e-01 3.68 -3.135485540e-01 3.70 -2.998261310e-01 3.72 -2.866675054e-01 3.74 -2.740514876e-01 3.76 -2.619575613e-01 3.78 -2.503658710e-01 3.80 -2.392572086e-01 3.82 -2.286129999e-01 3.84 -2.184152908e-01 3.86 -2.086467327e-01 3.88 -1.992905686e-01 3.90 -1.903306183e-01 3.92 -1.817512636e-01 3.94 -1.735374340e-01 3.96 -1.656745918e-01 3.98 -1.581487177e-01 4.00 -1.509462960e-01 4.02 -1.440543004e-01 4.04 -1.374601795e-01 4.06 -1.311518429e-01 4.08 -1.251176472e-01 4.10 -1.193463821e-01 4.12 -1.138272573e-01 4.14 -1.085498887e-01 4.16 -1.035042857e-01 4.18 -9.868083836e-02 4.20 -9.407030485e-02 4.22 -8.966379926e-02 4.24 -8.545277965e-02 4.26 -8.135811124e-02 4.28 -7.596548261e-02 4.30 -6.548336669e-02 4.32 -4.860026147e-02 4.34 -4.190531003e-02 4.36 -3.969842776e-02 4.38 -3.759908946e-02 4.40 -3.560236039e-02 4.42 -3.370351850e-02 4.44 -3.189804606e-02 4.46 -3.018162150e-02 4.48 -2.855011151e-02 4.50 -2.699956354e-02 4.52 -2.552619842e-02 4.54 -2.412640333e-02 4.56 -2.279672501e-02 4.58 -2.153386315e-02 4.60 -2.033466417e-02 4.62 -1.919611505e-02 4.64 -1.811533752e-02 4.66 -1.708958241e-02 4.68 -1.611622425e-02 4.70 -1.519275601e-02 4.72 -1.431678411e-02 4.74 -1.348602362e-02 4.76 -1.269829358e-02 4.78 -1.195151257e-02 4.80 -1.124369443e-02 4.82 -1.057294416e-02 4.84 -9.937453928e-03 4.86 -9.335499351e-03 4.88 -8.765435812e-03 4.90 -8.225694980e-03 4.92 -7.822407936e-03 4.94 -8.844212151e-03 4.96 -1.332307480e-02 4.98 -1.608135037e-02 5.00 -3.137855665e-23 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