# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # composition = C2Fe # 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 5.413128728e+02 0.90 4.955977915e+02 0.92 4.534454476e+02 0.94 4.145941117e+02 0.96 3.788002409e+02 0.98 3.458372861e+02 1.00 3.154945731e+02 1.02 2.875762536e+02 1.04 2.619003215e+02 1.06 2.382976910e+02 1.08 2.166113322e+02 1.10 1.966954610e+02 1.12 1.784147802e+02 1.14 1.616437682e+02 1.16 1.462660136e+02 1.18 1.321735914e+02 1.20 1.192664795e+02 1.22 1.074520124e+02 1.24 9.664437083e+01 1.26 8.676410405e+01 1.28 7.773768323e+01 1.30 6.949708432e+01 1.32 6.197939851e+01 1.34 5.512646834e+01 1.36 4.888454828e+01 1.38 4.320398788e+01 1.40 3.803893637e+01 1.42 3.334706733e+01 1.44 2.908932209e+01 1.46 2.522967082e+01 1.48 2.173488993e+01 1.50 1.857435503e+01 1.52 1.571984830e+01 1.54 1.314537935e+01 1.56 1.082701874e+01 1.58 8.742743162e+00 1.60 6.872291818e+00 1.62 5.197032927e+00 1.64 3.699839928e+00 1.66 2.364976563e+00 1.68 1.177990306e+00 1.70 1.256135832e-01 1.72 -8.043277788e-01 1.74 -1.622999363e+00 1.76 -2.340636727e+00 1.78 -2.966618122e+00 1.80 -3.509531795e+00 1.82 -3.977238240e+00 1.84 -4.376927783e+00 1.86 -4.715173832e+00 1.88 -4.997982070e+00 1.90 -5.230835923e+00 1.92 -5.418738543e+00 1.94 -5.566251585e+00 1.96 -5.677531005e+00 1.98 -5.756360090e+00 2.00 -5.806179934e+00 2.02 -5.830117550e+00 2.04 -5.831011791e+00 2.06 -5.811437249e+00 2.08 -5.773726267e+00 2.10 -5.719989194e+00 2.12 -5.652133008e+00 2.14 -5.571878410e+00 2.16 -5.480775482e+00 2.18 -5.380218017e+00 2.20 -5.271456634e+00 2.22 -5.155610845e+00 2.24 -5.033680219e+00 2.26 -4.906554809e+00 2.28 -4.775024947e+00 2.30 -4.639790465e+00 2.32 -4.501469328e+00 2.34 -4.360605661e+00 2.36 -4.217677158e+00 2.38 -4.073101916e+00 2.40 -3.927244771e+00 2.42 -3.780423243e+00 2.44 -3.632913194e+00 2.46 -3.484954878e+00 2.48 -3.336990008e+00 2.50 -3.190005732e+00 2.52 -3.041901032e+00 2.54 -2.893723705e+00 2.56 -2.745940451e+00 2.58 -2.598684437e+00 2.60 -2.452089195e+00 2.62 -2.306293744e+00 2.64 -2.161447610e+00 2.66 -2.017715649e+00 2.68 -1.875282541e+00 2.70 -1.734356802e+00 2.72 -1.595174087e+00 2.74 -1.457999580e+00 2.76 -1.323129176e+00 2.78 -1.190889233e+00 2.80 -1.061634606e+00 2.82 -9.357447891e-01 2.84 -8.136180220e-01 2.86 -6.956633515e-01 2.88 -5.822907657e-01 2.90 -4.738922184e-01 2.92 -3.707788632e-01 2.94 -2.733126318e-01 2.96 -1.819713303e-01 2.98 -9.684595326e-02 3.00 -1.809325771e-02 3.02 5.420940601e-02 3.04 1.200684998e-01 3.06 1.795751177e-01 3.08 2.329021011e-01 3.10 2.802976116e-01 3.12 3.220755886e-01 3.14 3.586037421e-01 3.16 3.902898845e-01 3.18 4.175674843e-01 3.20 4.408813190e-01 3.22 4.606740286e-01 3.24 4.773742353e-01 3.26 4.913867201e-01 3.28 5.030849515e-01 3.30 5.128060666e-01 3.32 5.208482272e-01 3.34 5.274701216e-01 3.36 5.328922752e-01 3.38 5.372997604e-01 3.40 5.408458719e-01 3.42 5.436563457e-01 3.44 5.458337462e-01 3.46 5.474617126e-01 3.48 5.486088390e-01 3.50 5.493320439e-01 3.52 5.496793652e-01 3.54 5.496921774e-01 3.56 5.494068767e-01 3.58 5.488561086e-01 3.60 5.480696214e-01 3.62 5.470748352e-01 3.64 5.458971983e-01 3.66 5.445603965e-01 3.68 5.430864621e-01 3.70 5.414958139e-01 3.72 5.398072525e-01 3.74 5.380379239e-01 3.76 5.362032574e-01 3.78 5.343168837e-01 3.80 5.323905344e-01 3.82 5.304339240e-01 3.84 5.284546168e-01 3.86 5.264578804e-01 3.88 5.244465304e-01 3.90 5.224207704e-01 3.92 5.203780364e-01 3.94 5.183128568e-01 3.96 5.162167394e-01 3.98 5.140781045e-01 4.00 5.118822827e-01 4.02 5.096115999e-01 4.04 5.072455736e-01 4.06 5.047612422e-01 4.08 5.021301686e-01 4.10 4.990468773e-01 4.12 4.942890771e-01 4.14 4.868264776e-01 4.16 4.806446252e-01 4.18 4.773768923e-01 4.20 4.737975286e-01 4.22 4.698941684e-01 4.24 4.656602113e-01 4.26 4.610954623e-01 4.28 4.562064396e-01 4.30 4.510063021e-01 4.32 4.455143913e-01 4.34 4.397554147e-01 4.36 4.337583404e-01 4.38 4.275550973e-01 4.40 4.211791924e-01 4.42 4.146643596e-01 4.44 4.080433385e-01 4.46 4.013468629e-01 4.48 3.946029051e-01 4.50 3.878361950e-01 4.52 3.810680027e-01 4.54 3.743161523e-01 4.56 3.675952187e-01 4.58 3.609168537e-01 4.60 3.542901878e-01 4.62 3.477222573e-01 4.64 3.412184205e-01 4.66 3.347827331e-01 4.68 3.284182680e-01 4.70 3.221273737e-01 4.72 3.149000208e-01 4.74 2.940904004e-01 4.76 2.299886826e-01 4.78 1.036108066e-01 4.80 -3.902593103e-23 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