# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = FePd2 # 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 2024-11-27 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 2.124305585e+03 0.90 1.923474314e+03 0.92 1.743131386e+03 0.94 1.581983326e+03 0.96 1.437791283e+03 0.98 1.307804874e+03 1.00 1.190279719e+03 1.02 1.084270662e+03 1.04 9.888149430e+02 1.06 9.028243749e+02 1.08 8.251933828e+02 1.10 7.548414566e+02 1.12 6.909146559e+02 1.14 6.328120261e+02 1.16 5.798411948e+02 1.18 5.313657943e+02 1.20 4.869542057e+02 1.22 4.462340569e+02 1.24 4.087684957e+02 1.26 3.741179952e+02 1.28 3.419713800e+02 1.30 3.122096766e+02 1.32 2.850581229e+02 1.34 2.602764320e+02 1.36 2.375844441e+02 1.38 2.167541613e+02 1.40 1.976443241e+02 1.42 1.801502085e+02 1.44 1.641855870e+02 1.46 1.496805832e+02 1.48 1.365746874e+02 1.50 1.247086537e+02 1.52 1.138442390e+02 1.54 1.037514943e+02 1.56 9.429959845e+01 1.58 8.546881890e+01 1.60 7.726004380e+01 1.62 6.965803136e+01 1.64 6.261537307e+01 1.66 5.608559921e+01 1.68 5.003511563e+01 1.70 4.444316964e+01 1.72 3.928940447e+01 1.74 3.455235128e+01 1.76 3.020998341e+01 1.78 2.623914992e+01 1.80 2.261765408e+01 1.82 1.932358468e+01 1.84 1.633494266e+01 1.86 1.363154573e+01 1.88 1.119394898e+01 1.90 9.003943564e+00 1.92 7.044750474e+00 1.94 5.304731770e+00 1.96 3.774311794e+00 1.98 2.444967411e+00 2.00 1.308279619e+00 2.02 3.560780032e-01 2.04 -4.199603617e-01 2.06 -1.029008167e+00 2.08 -1.480177113e+00 2.10 -1.788317904e+00 2.12 -1.987113227e+00 2.14 -2.112687415e+00 2.16 -2.200928294e+00 2.18 -2.285132733e+00 2.20 -2.377159240e+00 2.22 -2.476157799e+00 2.24 -2.575079975e+00 2.26 -2.665404004e+00 2.28 -2.743244698e+00 2.30 -2.810485775e+00 2.32 -2.869320311e+00 2.34 -2.921890627e+00 2.36 -2.969695679e+00 2.38 -3.012069471e+00 2.40 -3.047717020e+00 2.42 -3.075362598e+00 2.44 -3.094180032e+00 2.46 -3.105176050e+00 2.48 -3.109781093e+00 2.50 -3.109392605e+00 2.52 -3.105340271e+00 2.54 -3.098929074e+00 2.56 -3.091579892e+00 2.58 -3.084701734e+00 2.60 -3.079683295e+00 2.62 -3.077452214e+00 2.64 -3.077169288e+00 2.66 -3.077547224e+00 2.68 -3.077297306e+00 2.70 -3.075141657e+00 2.72 -3.069791150e+00 2.74 -3.059943253e+00 2.76 -3.044284793e+00 2.78 -3.021589637e+00 2.80 -2.990783433e+00 2.82 -2.951168218e+00 2.84 -2.903515908e+00 2.86 -2.848958447e+00 2.88 -2.788618226e+00 2.90 -2.723612715e+00 2.92 -2.655056380e+00 2.94 -2.584055747e+00 2.96 -2.511709393e+00 2.98 -2.439108308e+00 3.00 -2.367336245e+00 3.02 -2.297319836e+00 3.04 -2.229377361e+00 3.06 -2.163642337e+00 3.08 -2.100190076e+00 3.10 -2.038985440e+00 3.12 -1.979956363e+00 3.14 -1.923028494e+00 3.16 -1.868125306e+00 3.18 -1.815168177e+00 3.20 -1.764076468e+00 3.22 -1.714767605e+00 3.24 -1.667157155e+00 3.26 -1.621158901e+00 3.28 -1.576684918e+00 3.30 -1.533645646e+00 3.32 -1.491949963e+00 3.34 -1.451505252e+00 3.36 -1.412217475e+00 3.38 -1.373993818e+00 3.40 -1.336779168e+00 3.42 -1.300547396e+00 3.44 -1.265271998e+00 3.46 -1.230925377e+00 3.48 -1.197479072e+00 3.50 -1.164904962e+00 3.52 -1.133174610e+00 3.54 -1.102258721e+00 3.56 -1.072127198e+00 3.58 -1.042749202e+00 3.60 -1.014093198e+00 3.62 -9.861270108e-01 3.64 -9.588178942e-01 3.66 -9.321325451e-01 3.68 -9.060372176e-01 3.70 -8.804976968e-01 3.72 -8.554793976e-01 3.74 -8.309474133e-01 3.76 -8.068665556e-01 3.78 -7.832014000e-01 3.80 -7.599162928e-01 3.82 -7.369751703e-01 3.84 -7.143426866e-01 3.86 -6.919894585e-01 3.88 -6.698899485e-01 3.90 -6.480253976e-01 3.92 -6.262997664e-01 3.94 -6.049653250e-01 3.96 -5.842520163e-01 3.98 -5.637710123e-01 4.00 -5.430200178e-01 4.02 -5.218993739e-01 4.04 -5.005441704e-01 4.06 -4.794052401e-01 4.08 -4.587813099e-01 4.10 -4.387866506e-01 4.12 -4.194418420e-01 4.14 -4.007545926e-01 4.16 -3.827147274e-01 4.18 -3.652986409e-01 4.20 -3.484783159e-01 4.22 -3.322262303e-01 4.24 -3.165175270e-01 4.26 -3.013304163e-01 4.28 -2.866439180e-01 4.30 -2.724370630e-01 4.32 -2.586898945e-01 4.34 -2.453830656e-01 4.36 -2.325019134e-01 4.38 -2.200367955e-01 4.40 -2.079773562e-01 4.42 -1.963138227e-01 4.44 -1.850383074e-01 4.46 -1.741371540e-01 4.48 -1.636089080e-01 4.50 -1.534287598e-01 4.52 -1.436106836e-01 4.54 -1.339906175e-01 4.56 -1.246514881e-01 4.58 -1.160727627e-01 4.60 -1.086485143e-01 4.62 -1.016575653e-01 4.64 -9.395182487e-02 4.66 -8.505172039e-02 4.68 -7.489921731e-02 4.70 -6.399488183e-02 4.72 -5.332552004e-02 4.74 -4.349503249e-02 4.76 -3.480056546e-02 4.78 -2.734075664e-02 4.80 -2.109959652e-02 4.82 -1.599478918e-02 4.84 -1.190983132e-02 4.86 -8.715983880e-03 4.88 -6.284673700e-03 4.90 -4.493356613e-03 4.92 -3.227213803e-03 4.94 -2.378469014e-03 4.96 -1.844613411e-03 4.98 -1.526407543e-03 5.00 -1.326195777e-03 5.02 -1.162584875e-03 5.04 -1.017307098e-03 5.06 -8.878626541e-04 5.08 -7.717515432e-04 5.10 -6.666666667e-04 5.12 -5.715833333e-04 5.14 -4.860000000e-04 5.16 -4.094166667e-04 5.18 -3.413333333e-04 5.20 -2.812500000e-04 5.22 -2.286666667e-04 5.24 -1.830833333e-04 5.26 -1.440000000e-04 5.28 -1.109166667e-04 5.30 -8.333333333e-05 5.32 -6.075000000e-05 5.34 -4.266666667e-05 5.36 -2.858333333e-05 5.38 -1.800000000e-05 5.40 -1.041666667e-05 5.42 -5.333333333e-06 5.44 -2.250000000e-06 5.46 -6.666666668e-07 5.48 -8.333333340e-08 5.50 -7.909462387e-12 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