# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C # implementation = 2010--Kim-H-K--Fe-Nb-C--LAMMPS--ipr1 # 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 5.908718797e+02 0.88 5.413128729e+02 0.90 4.955977916e+02 0.92 4.534454477e+02 0.94 4.145941117e+02 0.96 3.788002409e+02 0.98 3.458372861e+02 1.00 3.154945732e+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 1.784147801e+02 1.14 1.616437682e+02 1.16 1.462660137e+02 1.18 1.321735915e+02 1.20 1.192664795e+02 1.22 1.074520124e+02 1.24 9.664437086e+01 1.26 8.676410410e+01 1.28 7.773768327e+01 1.30 6.949708435e+01 1.32 6.197939852e+01 1.34 5.512646836e+01 1.36 4.888454831e+01 1.38 4.320398790e+01 1.40 3.803893637e+01 1.42 3.334706733e+01 1.44 2.908932210e+01 1.46 2.522967084e+01 1.48 2.173488994e+01 1.50 1.857435503e+01 1.52 1.571984830e+01 1.54 1.314537937e+01 1.56 1.082701875e+01 1.58 8.742743171e+00 1.60 6.872291823e+00 1.62 5.197032936e+00 1.64 3.699839943e+00 1.66 2.364976577e+00 1.68 1.177990316e+00 1.70 1.256135903e-01 1.72 -8.043277694e-01 1.74 -1.622999352e+00 1.76 -2.340636718e+00 1.78 -2.966618118e+00 1.80 -3.509531791e+00 1.82 -3.977238234e+00 1.84 -4.376927778e+00 1.86 -4.715173827e+00 1.88 -4.997982067e+00 1.90 -5.230835920e+00 1.92 -5.418738538e+00 1.94 -5.566251581e+00 1.96 -5.677531002e+00 1.98 -5.756360087e+00 2.00 -5.806179929e+00 2.02 -5.830117544e+00 2.04 -5.831011785e+00 2.06 -5.811437245e+00 2.08 -5.773726264e+00 2.10 -5.719989191e+00 2.12 -5.652133004e+00 2.14 -5.571878407e+00 2.16 -5.480775481e+00 2.18 -5.380218015e+00 2.20 -5.271456632e+00 2.22 -5.155610843e+00 2.24 -5.033680218e+00 2.26 -4.906554808e+00 2.28 -4.775024946e+00 2.30 -4.639790464e+00 2.32 -4.501469327e+00 2.34 -4.360605660e+00 2.36 -4.217687356e+00 2.38 -4.073833818e+00 2.40 -3.930438528e+00 2.42 -3.783411905e+00 2.44 -3.635610993e+00 2.46 -3.487362711e+00 2.48 -3.338876056e+00 2.50 -3.190334463e+00 2.52 -3.041901031e+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 -1.323129162e+00 2.78 -1.190875419e+00 2.80 -1.061505557e+00 2.82 -9.354806340e-01 2.84 -8.133620339e-01 2.86 -6.954153624e-01 2.88 -5.820506062e-01 2.90 -4.736671917e-01 2.92 -3.706413019e-01 2.94 -2.733126318e-01 2.96 -1.819713303e-01 2.98 -9.684595330e-02 3.00 -1.809325772e-02 3.02 5.420940602e-02 3.04 1.200684998e-01 3.06 1.795751177e-01 3.08 2.329021011e-01 3.10 2.802976116e-01 3.12 3.220755887e-01 3.14 3.586037421e-01 3.16 3.902898845e-01 3.18 4.175674843e-01 3.20 4.408813191e-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 5.208482271e-01 3.34 5.274701215e-01 3.36 5.328922751e-01 3.38 5.372997603e-01 3.40 5.408458718e-01 3.42 5.436563456e-01 3.44 5.458337460e-01 3.46 5.474617124e-01 3.48 5.486088388e-01 3.50 5.493320437e-01 3.52 5.496793650e-01 3.54 5.496921771e-01 3.56 5.494068764e-01 3.58 5.488561082e-01 3.60 5.480696210e-01 3.62 5.470748348e-01 3.64 5.458971977e-01 3.66 5.445603960e-01 3.68 5.430864615e-01 3.70 5.414958132e-01 3.72 5.398072518e-01 3.74 5.380379231e-01 3.76 5.362032565e-01 3.78 5.343168828e-01 3.80 5.323905334e-01 3.82 5.304339229e-01 3.84 5.284546156e-01 3.86 5.264578792e-01 3.88 5.244465292e-01 3.90 5.224207251e-01 3.92 5.202135272e-01 3.94 5.164399335e-01 3.96 5.089185569e-01 3.98 4.999808601e-01 4.00 4.981448795e-01 4.02 4.965731433e-01 4.04 4.948719637e-01 4.06 4.930199370e-01 4.08 4.909935988e-01 4.10 4.887680740e-01 4.12 4.863178915e-01 4.14 4.836179532e-01 4.16 4.806446237e-01 4.18 4.773768910e-01 4.20 4.737975273e-01 4.22 4.698941673e-01 4.24 4.656602102e-01 4.26 4.610954614e-01 4.28 4.562064387e-01 4.30 4.510063014e-01 4.32 4.455143906e-01 4.34 4.397554141e-01 4.36 4.337583400e-01 4.38 4.275550969e-01 4.40 4.211791921e-01 4.42 4.146643593e-01 4.44 4.080433384e-01 4.46 4.013468628e-01 4.48 3.946029050e-01 4.50 3.878361949e-01 4.52 3.798465357e-01 4.54 3.553523203e-01 4.56 2.783102714e-01 4.58 1.255105899e-01 4.60 -6.265676264e-23 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