# 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 = Fe2Ni # 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 1.035910933e+03 0.90 9.380041768e+02 0.92 8.497314995e+02 0.94 7.700004309e+02 0.96 6.979604198e+02 0.98 6.328434620e+02 1.00 5.739679426e+02 1.02 5.207384563e+02 1.04 4.725992251e+02 1.06 4.290444053e+02 1.08 3.897150638e+02 1.10 3.543273442e+02 1.12 3.226549803e+02 1.14 2.945144336e+02 1.16 2.694031551e+02 1.18 2.467161095e+02 1.20 2.260483477e+02 1.22 2.072309881e+02 1.24 1.900973809e+02 1.26 1.744935855e+02 1.28 1.602885800e+02 1.30 1.473607506e+02 1.32 1.355981158e+02 1.34 1.248983258e+02 1.36 1.151583952e+02 1.38 1.062776528e+02 1.40 9.817372203e+01 1.42 9.077213065e+01 1.44 8.400127562e+01 1.46 7.778999808e+01 1.48 7.206505770e+01 1.50 6.675531246e+01 1.52 6.180537013e+01 1.54 5.716981283e+01 1.56 5.281747587e+01 1.58 4.873005280e+01 1.60 4.489440369e+01 1.62 4.129737457e+01 1.64 3.792579787e+01 1.66 3.476697368e+01 1.68 3.180718055e+01 1.70 2.903383310e+01 1.72 2.643540671e+01 1.74 2.400004294e+01 1.76 2.171682894e+01 1.78 1.957400829e+01 1.80 1.755762629e+01 1.82 1.565394233e+01 1.84 1.385108951e+01 1.86 1.214099865e+01 1.88 1.051778634e+01 1.90 8.978943597e+00 1.92 7.522678124e+00 1.94 6.147627906e+00 1.96 4.853474842e+00 1.98 3.642075188e+00 2.00 2.516433283e+00 2.02 1.479835826e+00 2.04 5.378216403e-01 2.06 -3.061005310e-01 2.08 -1.050199247e+00 2.10 -1.693920571e+00 2.12 -2.236743862e+00 2.14 -2.675757089e+00 2.16 -3.008113404e+00 2.18 -3.243983264e+00 2.20 -3.404619609e+00 2.22 -3.510793560e+00 2.24 -3.583140720e+00 2.26 -3.640216513e+00 2.28 -3.687762897e+00 2.30 -3.726636331e+00 2.32 -3.757679133e+00 2.34 -3.781728584e+00 2.36 -3.799563041e+00 2.38 -3.811259720e+00 2.40 -3.816410160e+00 2.42 -3.814730204e+00 2.44 -3.806241016e+00 2.46 -3.790998086e+00 2.48 -3.769048368e+00 2.50 -3.740429748e+00 2.52 -3.705295804e+00 2.54 -3.664579876e+00 2.56 -3.619694374e+00 2.58 -3.572068951e+00 2.60 -3.523131429e+00 2.62 -3.474304203e+00 2.64 -3.426671375e+00 2.66 -3.380328588e+00 2.68 -3.335007790e+00 2.70 -3.290432504e+00 2.72 -3.246324399e+00 2.74 -3.202413134e+00 2.76 -3.158433279e+00 2.78 -3.114119296e+00 2.80 -3.069205433e+00 2.82 -3.023425660e+00 2.84 -2.976513593e+00 2.86 -2.928202523e+00 2.88 -2.878352083e+00 2.90 -2.827191888e+00 2.92 -2.775007203e+00 2.94 -2.722047154e+00 2.96 -2.668552762e+00 2.98 -2.614763901e+00 3.00 -2.560910252e+00 3.02 -2.507132826e+00 3.04 -2.453521446e+00 3.06 -2.400163440e+00 3.08 -2.347143951e+00 3.10 -2.294543407e+00 3.12 -2.242399483e+00 3.14 -2.190712452e+00 3.16 -2.139477986e+00 3.18 -2.088688301e+00 3.20 -2.038350126e+00 3.22 -1.988492066e+00 3.24 -1.939142731e+00 3.26 -1.890328983e+00 3.28 -1.842075816e+00 3.30 -1.794406235e+00 3.32 -1.747341134e+00 3.34 -1.700859128e+00 3.36 -1.654781957e+00 3.38 -1.608948158e+00 3.40 -1.563342157e+00 3.42 -1.517969754e+00 3.44 -1.472833974e+00 3.46 -1.427934932e+00 3.48 -1.383269734e+00 3.50 -1.338832329e+00 3.52 -1.294613376e+00 3.54 -1.250600097e+00 3.56 -1.206778781e+00 3.58 -1.163209768e+00 3.60 -1.120036985e+00 3.62 -1.077409217e+00 3.64 -1.035475688e+00 3.66 -9.943859878e-01 3.68 -9.542901557e-01 3.70 -9.153389668e-01 3.72 -8.776843840e-01 3.74 -8.414737550e-01 3.76 -8.067330515e-01 3.78 -7.733064668e-01 3.80 -7.411836830e-01 3.82 -7.119403754e-01 3.84 -6.847480600e-01 3.86 -6.559138041e-01 3.88 -6.243912422e-01 3.90 -5.918601517e-01 3.92 -5.613353408e-01 3.94 -5.341567782e-01 3.96 -5.105787865e-01 3.98 -4.903249984e-01 4.00 -4.729083740e-01 4.02 -4.577965670e-01 4.04 -4.444806820e-01 4.06 -4.324908311e-01 4.08 -4.213889290e-01 4.10 -4.107525875e-01 4.12 -4.002357662e-01 4.14 -3.897701929e-01 4.16 -3.793592272e-01 4.18 -3.690038303e-01 4.20 -3.587080016e-01 4.22 -3.484723069e-01 4.24 -3.383004876e-01 4.26 -3.281951494e-01 4.28 -3.181562392e-01 4.30 -3.081914585e-01 4.32 -2.982977662e-01 4.34 -2.884776503e-01 4.36 -2.787437664e-01 4.38 -2.690855485e-01 4.40 -2.595006578e-01 4.42 -2.500137243e-01 4.44 -2.406280620e-01 4.46 -2.310761921e-01 4.48 -2.215584490e-01 4.50 -2.123656923e-01 4.52 -2.037074245e-01 4.54 -1.958200031e-01 4.56 -1.887468094e-01 4.58 -1.816739889e-01 4.60 -1.739989292e-01 4.62 -1.653642732e-01 4.64 -1.556040591e-01 4.66 -1.446978693e-01 4.68 -1.326710709e-01 4.70 -1.199006435e-01 4.72 -1.069909314e-01 4.74 -9.437916181e-02 4.76 -8.236700447e-02 4.78 -7.115063992e-02 4.80 -6.084555810e-02 4.82 -5.150678462e-02 4.84 -4.314517028e-02 4.86 -3.574031862e-02 4.88 -2.925066905e-02 4.90 -2.362119855e-02 4.92 -1.878915405e-02 4.94 -1.468817865e-02 4.96 -1.125115022e-02 4.98 -8.412008231e-03 5.00 -6.106805527e-03 5.02 -4.274185597e-03 5.04 -2.855452616e-03 5.06 -1.794371369e-03 5.08 -1.036806986e-03 5.10 -5.302902921e-04 5.12 -2.235734123e-04 5.14 -6.622217517e-05 5.16 -8.276766488e-06 5.18 1.083677324e-11 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