# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = Co2Cr # 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 3.340875322e+02 0.86 3.118556819e+02 0.88 2.909835523e+02 0.90 2.713926300e+02 0.92 2.530087234e+02 0.94 2.357617197e+02 0.96 2.195853752e+02 0.98 2.044171340e+02 1.00 1.901979306e+02 1.02 1.768720007e+02 1.04 1.643867038e+02 1.06 1.526923538e+02 1.08 1.417420763e+02 1.10 1.314916544e+02 1.12 1.218993594e+02 1.14 1.129258169e+02 1.16 1.045338808e+02 1.18 9.668851426e+01 1.20 8.935667636e+01 1.22 8.250721409e+01 1.24 7.611074672e+01 1.26 7.013956149e+01 1.28 6.456755193e+01 1.30 5.937013139e+01 1.32 5.452414757e+01 1.34 5.000780188e+01 1.36 4.580057314e+01 1.38 4.188314569e+01 1.40 3.823734130e+01 1.42 3.484605959e+01 1.44 3.169323997e+01 1.46 2.876377814e+01 1.48 2.604345953e+01 1.50 2.351891037e+01 1.52 2.117755121e+01 1.54 1.900755283e+01 1.56 1.699779439e+01 1.58 1.513782378e+01 1.60 1.341781999e+01 1.62 1.182855746e+01 1.64 1.036136459e+01 1.66 9.008070567e+00 1.68 7.761005964e+00 1.70 6.612982427e+00 1.72 5.557263719e+00 1.74 4.587538485e+00 1.76 3.697894631e+00 1.78 2.882795213e+00 1.80 2.137055743e+00 1.82 1.455822833e+00 1.84 8.345541083e-01 1.86 2.689992941e-01 1.88 -2.448168270e-01 1.90 -7.105899286e-01 1.92 -1.131754575e+00 1.94 -1.511527208e+00 1.96 -1.852920218e+00 1.98 -2.158753697e+00 2.00 -2.431666566e+00 2.02 -2.674127118e+00 2.04 -2.888443008e+00 2.06 -3.076770699e+00 2.08 -3.241124410e+00 2.10 -3.383384576e+00 2.12 -3.505305849e+00 2.14 -3.608524664e+00 2.16 -3.694566375e+00 2.18 -3.764860085e+00 2.20 -3.820769309e+00 2.22 -3.863779084e+00 2.24 -3.897049680e+00 2.26 -3.918292083e+00 2.28 -3.928298583e+00 2.30 -3.929400032e+00 2.32 -3.922453364e+00 2.34 -3.908248930e+00 2.36 -3.887515161e+00 2.38 -3.860922912e+00 2.40 -3.829089524e+00 2.42 -3.792582618e+00 2.44 -3.751923635e+00 2.46 -3.707581990e+00 2.48 -3.659953900e+00 2.50 -3.609397728e+00 2.52 -3.556245673e+00 2.54 -3.500805371e+00 2.56 -3.443361411e+00 2.58 -3.384176755e+00 2.60 -3.323494080e+00 2.62 -3.261537044e+00 2.64 -3.198511477e+00 2.66 -3.134606498e+00 2.68 -3.069995575e+00 2.70 -3.004837520e+00 2.72 -2.939278896e+00 2.74 -2.873459917e+00 2.76 -2.807491028e+00 2.78 -2.741470084e+00 2.80 -2.675507116e+00 2.82 -2.609690851e+00 2.84 -2.544100882e+00 2.86 -2.478808293e+00 2.88 -2.413876252e+00 2.90 -2.349360571e+00 2.92 -2.285310249e+00 2.94 -2.221767981e+00 2.96 -2.158770662e+00 2.98 -2.096349867e+00 3.00 -2.034532323e+00 3.02 -1.973340373e+00 3.04 -1.912792446e+00 3.06 -1.852903515e+00 3.08 -1.793685577e+00 3.10 -1.735148137e+00 3.12 -1.677298713e+00 3.14 -1.620143363e+00 3.16 -1.563687243e+00 3.18 -1.507935190e+00 3.20 -1.452892348e+00 3.22 -1.398564828e+00 3.24 -1.344960406e+00 3.26 -1.292089255e+00 3.28 -1.239964698e+00 3.30 -1.188603985e+00 3.32 -1.138029060e+00 3.34 -1.088267294e+00 3.36 -1.039352163e+00 3.38 -9.913238164e-01 3.40 -9.442294854e-01 3.42 -8.981236831e-01 3.44 -8.530681251e-01 3.46 -8.091313115e-01 3.48 -7.663877128e-01 3.50 -7.249165131e-01 3.52 -6.847998871e-01 3.54 -6.461208165e-01 3.56 -6.089604870e-01 3.58 -5.733953535e-01 3.60 -5.394940020e-01 3.62 -5.073139786e-01 3.64 -4.768987858e-01 3.66 -4.482752614e-01 3.68 -4.214515446e-01 3.70 -3.964158096e-01 3.72 -3.731358923e-01 3.74 -3.515598689e-01 3.76 -3.316175687e-01 3.78 -3.132229266e-01 3.80 -2.962770128e-01 3.82 -2.806700890e-01 3.84 -2.668069908e-01 3.86 -2.651767485e-01 3.88 -2.991612828e-01 3.90 -3.236042842e-01 3.92 -3.142908406e-01 3.94 -3.052249488e-01 3.96 -2.964008887e-01 3.98 -2.878130356e-01 4.00 -2.794558603e-01 4.02 -2.713239290e-01 4.04 -2.634119032e-01 4.06 -2.557145392e-01 4.08 -2.482266883e-01 4.10 -2.409432959e-01 4.12 -2.338594017e-01 4.14 -2.269701385e-01 4.16 -2.202707322e-01 4.18 -2.137565007e-01 4.20 -2.074228538e-01 4.22 -2.012652920e-01 4.24 -1.952794061e-01 4.26 -1.894608761e-01 4.28 -1.838054705e-01 4.30 -1.783090452e-01 4.32 -1.729675431e-01 4.34 -1.677769923e-01 4.36 -1.627335059e-01 4.38 -1.578332807e-01 4.40 -1.530725957e-01 4.42 -1.480985099e-01 4.44 -1.385594860e-01 4.46 -1.135626618e-01 4.48 -6.044335967e-02 4.50 -7.060959944e-23 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