# 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 = Fe2Si # 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 6.198710010e+02 0.92 5.714866412e+02 0.94 5.259859969e+02 0.96 4.835898338e+02 0.98 4.443611248e+02 1.00 4.082389391e+02 1.02 3.864725470e+02 1.04 3.889873733e+02 1.06 4.044490503e+02 1.08 4.249131551e+02 1.10 4.451901828e+02 1.12 4.620955134e+02 1.14 4.738774266e+02 1.16 4.797841024e+02 1.18 4.797395122e+02 1.20 4.741033662e+02 1.22 4.634959514e+02 1.24 4.486727455e+02 1.26 4.304367102e+02 1.28 4.095790183e+02 1.30 3.868408956e+02 1.32 3.628909613e+02 1.34 3.383137275e+02 1.36 3.136059186e+02 1.38 2.891781550e+02 1.40 2.653600795e+02 1.42 2.424075572e+02 1.44 2.205109650e+02 1.46 1.998038448e+02 1.48 1.803714273e+02 1.50 1.622587023e+02 1.52 1.454778310e+02 1.54 1.300148125e+02 1.56 1.158353459e+02 1.58 1.028898984e+02 1.60 9.111801700e+01 1.62 8.045193205e+01 1.64 7.081952841e+01 1.66 6.214674034e+01 1.68 5.435943329e+01 1.70 4.738486805e+01 1.72 4.115279873e+01 1.74 3.559626400e+01 1.76 3.065209094e+01 1.78 2.626114651e+01 1.80 2.236850407e+01 1.82 1.892350429e+01 1.84 1.587971331e+01 1.86 1.319480308e+01 1.88 1.083037249e+01 1.90 8.751724156e+00 1.92 6.927634361e+00 1.94 5.330089052e+00 1.96 3.933947604e+00 1.98 2.716637803e+00 2.00 1.657907350e+00 2.02 7.395999496e-01 2.04 -5.454821646e-02 2.06 -7.390926383e-01 2.08 -1.327047416e+00 2.10 -1.830036835e+00 2.12 -2.258432386e+00 2.14 -2.621477078e+00 2.16 -2.927397831e+00 2.18 -3.183500683e+00 2.20 -3.396264461e+00 2.22 -3.571432457e+00 2.24 -3.714087915e+00 2.26 -3.828722076e+00 2.28 -3.919295586e+00 2.30 -3.989294005e+00 2.32 -4.041778026e+00 2.34 -4.079428721e+00 2.36 -4.104588424e+00 2.38 -4.119278316e+00 2.40 -4.124833600e+00 2.42 -4.122039937e+00 2.44 -4.111613459e+00 2.46 -4.094225328e+00 2.48 -4.070604900e+00 2.50 -4.041450791e+00 2.52 -4.006753178e+00 2.54 -3.967358567e+00 2.56 -3.923741965e+00 2.58 -3.876345987e+00 2.60 -3.825582781e+00 2.62 -3.771835828e+00 2.64 -3.715461656e+00 2.66 -3.656791454e+00 2.68 -3.596132594e+00 2.70 -3.533770079e+00 2.72 -3.469967899e+00 2.74 -3.404970317e+00 2.76 -3.339003087e+00 2.78 -3.272274593e+00 2.80 -3.204976936e+00 2.82 -3.137286948e+00 2.84 -3.069367161e+00 2.86 -3.001366711e+00 2.88 -2.933422193e+00 2.90 -2.865658470e+00 2.92 -2.798189434e+00 2.94 -2.731118721e+00 2.96 -2.664540388e+00 2.98 -2.598539547e+00 3.00 -2.533192966e+00 3.02 -2.468569634e+00 3.04 -2.404731288e+00 3.06 -2.341732914e+00 3.08 -2.279623219e+00 3.10 -2.218445070e+00 3.12 -2.158235909e+00 3.14 -2.099028145e+00 3.16 -2.040849523e+00 3.18 -1.983723460e+00 3.20 -1.927669376e+00 3.22 -1.872702997e+00 3.24 -1.818836635e+00 3.26 -1.766079456e+00 3.28 -1.714437735e+00 3.30 -1.663915084e+00 3.32 -1.614512675e+00 3.34 -1.566229446e+00 3.36 -1.519062291e+00 3.38 -1.473006239e+00 3.40 -1.428054627e+00 3.42 -1.384199252e+00 3.44 -1.341430519e+00 3.46 -1.299737578e+00 3.48 -1.259108452e+00 3.50 -1.219530154e+00 3.52 -1.180988800e+00 3.54 -1.143469710e+00 3.56 -1.106957505e+00 3.58 -1.071436193e+00 3.60 -1.036889255e+00 3.62 -1.003299721e+00 3.64 -9.706502383e-01 3.66 -9.389231379e-01 3.68 -9.081004968e-01 3.70 -8.781641921e-01 3.72 -8.490959532e-01 3.74 -8.208774087e-01 3.76 -7.934901305e-01 3.78 -7.669156735e-01 3.80 -7.411356119e-01 3.82 -7.161315732e-01 3.84 -6.918852682e-01 3.86 -6.683785191e-01 3.88 -6.455932843e-01 3.90 -6.235116816e-01 3.92 -6.021160083e-01 3.94 -5.813887600e-01 3.96 -5.613126466e-01 3.98 -5.418706078e-01 4.00 -5.230458250e-01 4.02 -5.048217339e-01 4.04 -4.871820334e-01 4.06 -4.701106951e-01 4.08 -4.535919701e-01 4.10 -4.376103953e-01 4.12 -4.221507988e-01 4.14 -4.071983039e-01 4.16 -3.927383321e-01 4.18 -3.787566060e-01 4.20 -3.652391503e-01 4.22 -3.521722933e-01 4.24 -3.395426667e-01 4.26 -3.272182293e-01 4.28 -3.128262141e-01 4.30 -2.899471080e-01 4.32 -2.560785617e-01 4.34 -2.389618043e-01 4.36 -2.304368227e-01 4.38 -2.221987242e-01 4.40 -2.142387240e-01 4.42 -2.065482591e-01 4.44 -1.991189854e-01 4.46 -1.919427745e-01 4.48 -1.850117114e-01 4.50 -1.783180905e-01 4.52 -1.718544128e-01 4.54 -1.656133822e-01 4.56 -1.595879021e-01 4.58 -1.537710717e-01 4.60 -1.481561827e-01 4.62 -1.427367151e-01 4.64 -1.375063336e-01 4.66 -1.324588841e-01 4.68 -1.275883898e-01 4.70 -1.228890472e-01 4.72 -1.183552223e-01 4.74 -1.139814472e-01 4.76 -1.097624159e-01 4.78 -1.056929808e-01 4.80 -1.017681486e-01 4.82 -9.798307700e-02 4.84 -9.433307089e-02 4.86 -9.081357849e-02 4.88 -8.742018799e-02 4.90 -8.414862386e-02 4.92 -8.094144885e-02 4.94 -7.709026095e-02 4.96 -6.957292348e-02 4.98 -4.673189141e-02 5.00 -4.933225443e-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