# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--LAMMPS--ipr1 # composition = Cu2Fe # 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 2023-06-29 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 8.089523537e+02 0.90 7.311141610e+02 0.92 6.619738550e+02 0.94 6.003642938e+02 0.96 5.451423996e+02 0.98 4.953774185e+02 1.00 4.503323351e+02 1.02 4.096293288e+02 1.04 3.730086439e+02 1.06 3.402296506e+02 1.08 3.108840259e+02 1.10 2.845392624e+02 1.12 2.608400687e+02 1.14 2.394765162e+02 1.16 2.201774490e+02 1.18 2.027089900e+02 1.20 1.868739004e+02 1.22 1.724796477e+02 1.24 1.593113210e+02 1.26 1.472154987e+02 1.28 1.361182470e+02 1.30 1.259650839e+02 1.32 1.167079693e+02 1.34 1.082715247e+02 1.36 1.005838716e+02 1.38 9.357309347e+01 1.40 8.716487144e+01 1.42 8.128348153e+01 1.44 7.586259534e+01 1.46 7.084101566e+01 1.48 6.616277921e+01 1.50 6.177923498e+01 1.52 5.764976547e+01 1.54 5.374295356e+01 1.56 5.003860616e+01 1.58 4.652082789e+01 1.60 4.317886179e+01 1.62 4.000722362e+01 1.64 3.700257737e+01 1.66 3.416223476e+01 1.68 3.148412364e+01 1.70 2.896571734e+01 1.72 2.659884310e+01 1.74 2.436905263e+01 1.76 2.226055527e+01 1.78 2.026066369e+01 1.80 1.835954675e+01 1.82 1.654799520e+01 1.84 1.481715301e+01 1.86 1.315805741e+01 1.88 1.156088226e+01 1.90 1.002138334e+01 1.92 8.547644792e+00 1.94 7.149309372e+00 1.96 5.836279641e+00 1.98 4.618753675e+00 2.00 3.507028398e+00 2.02 2.507686827e+00 2.04 1.616120358e+00 2.06 8.257686180e-01 2.08 1.300690039e-01 2.10 -4.775834250e-01 2.12 -1.003832336e+00 2.14 -1.455246557e+00 2.16 -1.838152352e+00 2.18 -2.158688272e+00 2.20 -2.422837556e+00 2.22 -2.636423679e+00 2.24 -2.805136449e+00 2.26 -2.934562833e+00 2.28 -3.030169885e+00 2.30 -3.097650984e+00 2.32 -3.142847880e+00 2.34 -3.171595879e+00 2.36 -3.189600489e+00 2.38 -3.200082368e+00 2.40 -3.203784259e+00 2.42 -3.201314960e+00 2.44 -3.193250296e+00 2.46 -3.180085310e+00 2.48 -3.162323070e+00 2.50 -3.140509201e+00 2.52 -3.115217024e+00 2.54 -3.087029650e+00 2.56 -3.056519685e+00 2.58 -3.024242655e+00 2.60 -2.990710041e+00 2.62 -2.956258070e+00 2.64 -2.921010913e+00 2.66 -2.884969696e+00 2.68 -2.848114840e+00 2.70 -2.810420703e+00 2.72 -2.771843211e+00 2.74 -2.732312544e+00 2.76 -2.691738702e+00 2.78 -2.650086192e+00 2.80 -2.607351303e+00 2.82 -2.563525439e+00 2.84 -2.518597786e+00 2.86 -2.472557422e+00 2.88 -2.425394903e+00 2.90 -2.377106909e+00 2.92 -2.327705259e+00 2.94 -2.277209827e+00 2.96 -2.225647738e+00 2.98 -2.173054526e+00 3.00 -2.119475143e+00 3.02 -2.064963858e+00 3.04 -2.009583439e+00 3.06 -1.953402946e+00 3.08 -1.896494124e+00 3.10 -1.838965679e+00 3.12 -1.781018335e+00 3.14 -1.722857668e+00 3.16 -1.664678059e+00 3.18 -1.606666218e+00 3.20 -1.549008237e+00 3.22 -1.491896876e+00 3.24 -1.435537270e+00 3.26 -1.380149553e+00 3.28 -1.325969491e+00 3.30 -1.273244243e+00 3.32 -1.222226690e+00 3.34 -1.173120462e+00 3.36 -1.125946174e+00 3.38 -1.080678406e+00 3.40 -1.037284121e+00 3.42 -9.957255276e-01 3.44 -9.559612173e-01 3.46 -9.179463781e-01 3.48 -8.816320375e-01 3.50 -8.469650760e-01 3.52 -8.138882992e-01 3.54 -7.823398311e-01 3.56 -7.522535431e-01 3.58 -7.235638420e-01 3.60 -6.962268114e-01 3.62 -6.702021060e-01 3.64 -6.454451021e-01 3.66 -6.219068287e-01 3.68 -5.995342410e-01 3.70 -5.782702028e-01 3.72 -5.580537703e-01 3.74 -5.388201929e-01 3.76 -5.205012760e-01 3.78 -5.030256537e-01 3.80 -4.863185739e-01 3.82 -4.703084090e-01 3.84 -4.549618356e-01 3.86 -4.402611627e-01 3.88 -4.261866163e-01 3.90 -4.127161870e-01 3.92 -3.998263134e-01 3.94 -3.874915284e-01 3.96 -3.756849892e-01 3.98 -3.643787526e-01 4.00 -3.535436594e-01 4.02 -3.431498648e-01 4.04 -3.331665711e-01 4.06 -3.235627369e-01 4.08 -3.143066380e-01 4.10 -3.053661350e-01 4.12 -2.967092811e-01 4.14 -2.883042721e-01 4.16 -2.801198754e-01 4.18 -2.721252485e-01 4.20 -2.642903312e-01 4.22 -2.565926280e-01 4.24 -2.490362807e-01 4.26 -2.416330661e-01 4.28 -2.343960802e-01 4.30 -2.273393316e-01 4.32 -2.204731306e-01 4.34 -2.138034402e-01 4.36 -2.073370334e-01 4.38 -2.010791057e-01 4.40 -1.950324481e-01 4.42 -1.891958541e-01 4.44 -1.835641145e-01 4.46 -1.781269196e-01 4.48 -1.728701154e-01 4.50 -1.677755786e-01 4.52 -1.628237149e-01 4.54 -1.579936789e-01 4.56 -1.532657778e-01 4.58 -1.486237701e-01 4.60 -1.440527382e-01 4.62 -1.395406690e-01 4.64 -1.350801201e-01 4.66 -1.306644066e-01 4.68 -1.262874376e-01 4.70 -1.219475748e-01 4.72 -1.176452953e-01 4.74 -1.133736028e-01 4.76 -1.091290526e-01 4.78 -1.049141026e-01 4.80 -1.007313991e-01 4.82 -9.653596353e-02 4.84 -9.228094728e-02 4.86 -8.805477457e-02 4.88 -8.393615455e-02 4.90 -7.999227592e-02 4.92 -7.633776488e-02 4.94 -7.291128284e-02 4.96 -6.938330674e-02 4.98 -6.549625814e-02 5.00 -6.107270252e-02 5.02 -5.601584676e-02 5.04 -5.028529974e-02 5.06 -4.404711173e-02 5.08 -3.770040262e-02 5.10 -3.156559243e-02 5.12 -2.587324009e-02 5.14 -2.077255544e-02 5.16 -1.633932115e-02 5.18 -1.259104927e-02 5.20 -9.502259309e-03 5.22 -7.017371081e-03 5.24 -5.063365716e-03 5.26 -3.561086117e-03 5.28 -2.431207307e-03 5.30 -1.603751721e-03 5.32 -1.015936522e-03 5.34 -6.120245165e-04 5.36 -3.466037977e-04 5.38 -1.808146073e-04 5.40 -8.392565651e-05 5.42 -3.238716970e-05 5.44 -8.438620094e-06 5.46 6.112922865e-07 5.48 2.943532458e-06 5.50 3.333333333e-06 5.52 3.333333333e-06 5.54 3.333333333e-06 5.56 3.333333333e-06 5.58 3.333333333e-06 5.60 3.333333333e-06 5.62 3.333333333e-06 5.64 3.333333333e-06 5.66 3.333333333e-06 5.68 3.333333333e-06 5.70 3.333333333e-06 5.72 3.333333333e-06 5.74 3.333333333e-06 5.76 3.333333333e-06 5.78 3.333333333e-06 5.80 3.333333333e-06 5.82 3.333333333e-06 5.84 3.333333333e-06 5.86 3.333333333e-06 5.88 3.333333333e-06 5.90 3.333333333e-06 5.92 3.333333333e-06 5.94 3.333333333e-06 5.96 3.333333333e-06 5.98 3.333333333e-06 6.00 3.333333333e-06