# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Bonny-G-Pasianot-R-C-Castin-N-Malerba-L--Fe-Cu-Ni # implementation = 2009--Bonny-G--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 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 8.020111749e+02 0.90 7.319120477e+02 0.92 6.692403261e+02 0.94 6.130224544e+02 0.96 5.624421593e+02 0.98 5.168894774e+02 1.00 4.758507403e+02 1.02 4.388925060e+02 1.04 4.056132996e+02 1.06 3.756351851e+02 1.08 3.486068524e+02 1.10 3.241972058e+02 1.12 3.020931711e+02 1.14 2.820091245e+02 1.16 2.636846631e+02 1.18 2.468846090e+02 1.20 2.313999167e+02 1.22 2.170351600e+02 1.24 2.035956486e+02 1.26 1.909440718e+02 1.28 1.790215426e+02 1.30 1.677753912e+02 1.32 1.571539220e+02 1.34 1.471096887e+02 1.36 1.376066811e+02 1.38 1.286111681e+02 1.40 1.200897145e+02 1.42 1.120092963e+02 1.44 1.043466015e+02 1.46 9.708209726e+01 1.48 9.019859425e+01 1.50 8.368209536e+01 1.52 7.752165983e+01 1.54 7.170597085e+01 1.56 6.622074045e+01 1.58 6.104985451e+01 1.60 5.617795503e+01 1.62 5.159141624e+01 1.64 4.727620075e+01 1.66 4.321741747e+01 1.68 3.940038213e+01 1.70 3.581093368e+01 1.72 3.243597923e+01 1.74 2.926323829e+01 1.76 2.628321178e+01 1.78 2.348986239e+01 1.80 2.087757632e+01 1.82 1.844124028e+01 1.84 1.617609417e+01 1.86 1.407727136e+01 1.88 1.213898826e+01 1.90 1.035459004e+01 1.92 8.717216810e+00 1.94 7.220127402e+00 1.96 5.856840293e+00 1.98 4.621169599e+00 2.00 3.507028399e+00 2.02 2.507686833e+00 2.04 1.616120368e+00 2.06 8.257686133e-01 2.08 1.300690134e-01 2.10 -4.775834252e-01 2.12 -1.003832332e+00 2.14 -1.455246554e+00 2.16 -1.838152355e+00 2.18 -2.158688281e+00 2.20 -2.422837559e+00 2.22 -2.636423678e+00 2.24 -2.805136452e+00 2.26 -2.934562837e+00 2.28 -3.030169883e+00 2.30 -3.097650984e+00 2.32 -3.142847880e+00 2.34 -3.171595879e+00 2.36 -3.189600491e+00 2.38 -3.200082371e+00 2.40 -3.203784259e+00 2.42 -3.201314959e+00 2.44 -3.193250295e+00 2.46 -3.180085308e+00 2.48 -3.162323065e+00 2.50 -3.140509202e+00 2.52 -3.115217028e+00 2.54 -3.087029655e+00 2.56 -3.056519684e+00 2.58 -3.024242650e+00 2.60 -2.990710041e+00 2.62 -2.956258076e+00 2.64 -2.921010912e+00 2.66 -2.884969684e+00 2.68 -2.848114848e+00 2.70 -2.810420699e+00 2.72 -2.771843212e+00 2.74 -2.732312538e+00 2.76 -2.691738701e+00 2.78 -2.650086186e+00 2.80 -2.607351316e+00 2.82 -2.563525449e+00 2.84 -2.518597787e+00 2.86 -2.472557423e+00 2.88 -2.425394895e+00 2.90 -2.377106897e+00 2.92 -2.327705262e+00 2.94 -2.277209837e+00 2.96 -2.225647725e+00 2.98 -2.173054533e+00 3.00 -2.119475156e+00 3.02 -2.064963871e+00 3.04 -2.009583450e+00 3.06 -1.953402947e+00 3.08 -1.896494134e+00 3.10 -1.838965660e+00 3.12 -1.781018316e+00 3.14 -1.722857654e+00 3.16 -1.664678028e+00 3.18 -1.606666217e+00 3.20 -1.549008230e+00 3.22 -1.491896868e+00 3.24 -1.435537236e+00 3.26 -1.380149512e+00 3.28 -1.325969484e+00 3.30 -1.273244250e+00 3.32 -1.222226704e+00 3.34 -1.173120461e+00 3.36 -1.125946185e+00 3.38 -1.080678421e+00 3.40 -1.037284134e+00 3.42 -9.957254980e-01 3.44 -9.559612377e-01 3.46 -9.179463819e-01 3.48 -8.816320189e-01 3.50 -8.469650992e-01 3.52 -8.138882832e-01 3.54 -7.823398322e-01 3.56 -7.522535408e-01 3.58 -7.235638682e-01 3.60 -6.962268113e-01 3.62 -6.702021007e-01 3.64 -6.454450887e-01 3.66 -6.219068424e-01 3.68 -5.995342642e-01 3.70 -5.782702328e-01 3.72 -5.580537623e-01 3.74 -5.388201768e-01 3.76 -5.205012967e-01 3.78 -5.030256341e-01 3.80 -4.863185987e-01 3.82 -4.703084175e-01 3.84 -4.549618289e-01 3.86 -4.402611696e-01 3.88 -4.261865977e-01 3.90 -4.127162208e-01 3.92 -3.998263097e-01 3.94 -3.874915010e-01 3.96 -3.756849942e-01 3.98 -3.643787487e-01 4.00 -3.535436756e-01 4.02 -3.431498241e-01 4.04 -3.331665648e-01 4.06 -3.235627454e-01 4.08 -3.143066193e-01 4.10 -3.053661381e-01 4.12 -2.967093003e-01 4.14 -2.883043388e-01 4.16 -2.801198985e-01 4.18 -2.721252230e-01 4.20 -2.642903446e-01 4.22 -2.565926636e-01 4.24 -2.490362908e-01 4.26 -2.416330570e-01 4.28 -2.343961200e-01 4.30 -2.273393618e-01 4.32 -2.204731152e-01 4.34 -2.138034500e-01 4.36 -2.073369854e-01 4.38 -2.010791032e-01 4.40 -1.950324291e-01 4.42 -1.891958925e-01 4.44 -1.835641269e-01 4.46 -1.781268805e-01 4.48 -1.728701198e-01 4.50 -1.677755824e-01 4.52 -1.628236756e-01 4.54 -1.579936766e-01 4.56 -1.532657785e-01 4.58 -1.486237843e-01 4.60 -1.440527458e-01 4.62 -1.395407033e-01 4.64 -1.350800691e-01 4.66 -1.306644063e-01 4.68 -1.262874020e-01 4.70 -1.219476208e-01 4.72 -1.176452727e-01 4.74 -1.133735632e-01 4.76 -1.091290651e-01 4.78 -1.049141512e-01 4.80 -1.007314576e-01 4.82 -9.653593811e-02 4.84 -9.228097044e-02 4.86 -8.805475357e-02 4.88 -8.393610956e-02 4.90 -7.999229144e-02 4.92 -7.633773467e-02 4.94 -7.291124971e-02 4.96 -6.938326883e-02 4.98 -6.549625891e-02 5.00 -6.107264397e-02 5.02 -5.601580934e-02 5.04 -5.028523562e-02 5.06 -4.404708074e-02 5.08 -3.770047712e-02 5.10 -3.156557637e-02 5.12 -2.587344692e-02 5.14 -2.077254827e-02 5.16 -1.633922516e-02 5.18 -1.259120721e-02 5.20 -9.502433001e-03 5.22 -7.017390421e-03 5.24 -5.063543628e-03 5.26 -3.561076642e-03 5.28 -2.431297062e-03 5.30 -1.603820575e-03 5.32 -1.015750632e-03 5.34 -6.122036318e-04 5.36 -3.466766550e-04 5.38 -1.808499703e-04 5.40 -8.404314090e-05 5.42 -3.247127892e-05 5.44 -8.402705627e-06 5.46 7.096672637e-07 5.48 3.071768435e-06 5.50 3.332188094e-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