# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = Co2Fe # 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 4.842776841e+02 0.86 4.515591267e+02 0.88 4.209318216e+02 0.90 3.922660265e+02 0.92 3.654399094e+02 0.94 3.403390711e+02 0.96 3.168560962e+02 0.98 2.948901319e+02 1.00 2.743464910e+02 1.02 2.551362797e+02 1.04 2.371760470e+02 1.06 2.203874561e+02 1.08 2.046969740e+02 1.10 1.900355816e+02 1.12 1.763384999e+02 1.14 1.635449330e+02 1.16 1.515978270e+02 1.18 1.404436424e+02 1.20 1.300321415e+02 1.22 1.203161875e+02 1.24 1.112515562e+02 1.26 1.027967586e+02 1.28 9.491287533e+01 1.30 8.756339923e+01 1.32 8.071408910e+01 1.34 7.433283129e+01 1.36 6.838950999e+01 1.38 6.285588527e+01 1.40 5.770547848e+01 1.42 5.291346455e+01 1.44 4.845657086e+01 1.46 4.431298213e+01 1.48 4.046225116e+01 1.50 3.688521483e+01 1.52 3.356391535e+01 1.54 3.048152615e+01 1.56 2.762228230e+01 1.58 2.497141517e+01 1.60 2.251509101e+01 1.62 2.024035329e+01 1.64 1.813506854e+01 1.66 1.618787542e+01 1.68 1.438813700e+01 1.70 1.272589583e+01 1.72 1.119183182e+01 1.74 9.777222645e+00 1.76 8.473906578e+00 1.78 7.274247595e+00 1.80 6.171102606e+00 1.82 5.157790681e+00 1.84 4.228064174e+00 1.86 3.376081599e+00 1.88 2.596382175e+00 1.90 1.883861934e+00 1.92 1.233751290e+00 1.94 6.415940740e-01 1.96 1.032274610e-01 1.98 -3.852362051e-01 2.00 -8.274268904e-01 2.02 -1.226733304e+00 2.04 -1.586318166e+00 2.06 -1.909132574e+00 2.08 -2.197929490e+00 2.10 -2.455276383e+00 2.12 -2.683567091e+00 2.14 -2.885032951e+00 2.16 -3.061753228e+00 2.18 -3.215664901e+00 2.20 -3.348571838e+00 2.22 -3.462661354e+00 2.24 -3.564264247e+00 2.26 -3.646764309e+00 2.28 -3.710955201e+00 2.30 -3.761459168e+00 2.32 -3.799465848e+00 2.34 -3.826215672e+00 2.36 -3.842436534e+00 2.38 -3.849055649e+00 2.40 -3.847048959e+00 2.42 -3.837220059e+00 2.44 -3.820313518e+00 2.46 -3.797018821e+00 2.48 -3.767974051e+00 2.50 -3.733769342e+00 2.52 -3.694950107e+00 2.54 -3.652020065e+00 2.56 -3.605444066e+00 2.58 -3.555650740e+00 2.60 -3.503034974e+00 2.62 -3.447960224e+00 2.64 -3.390760684e+00 2.66 -3.331743312e+00 2.68 -3.271189720e+00 2.70 -3.209365453e+00 2.72 -3.149685189e+00 2.74 -3.109550553e+00 2.76 -3.068112172e+00 2.78 -3.001849057e+00 2.80 -2.935321658e+00 2.82 -2.868677725e+00 2.84 -2.802050963e+00 2.86 -2.735562054e+00 2.88 -2.669319603e+00 2.90 -2.603421033e+00 2.92 -2.537953406e+00 2.94 -2.472994204e+00 2.96 -2.408612047e+00 2.98 -2.344867368e+00 3.00 -2.281813044e+00 3.02 -2.219494983e+00 3.04 -2.157952670e+00 3.06 -2.097219682e+00 3.08 -2.037324167e+00 3.10 -1.978289293e+00 3.12 -1.920133662e+00 3.14 -1.862871711e+00 3.16 -1.806514075e+00 3.18 -1.751067938e+00 3.20 -1.696537357e+00 3.22 -1.642923577e+00 3.24 -1.590225319e+00 3.26 -1.538439067e+00 3.28 -1.487559332e+00 3.30 -1.437578912e+00 3.32 -1.388489145e+00 3.34 -1.340280154e+00 3.36 -1.292941084e+00 3.38 -1.246460346e+00 3.40 -1.200825853e+00 3.42 -1.156025257e+00 3.44 -1.112046195e+00 3.46 -1.068876530e+00 3.48 -1.026504602e+00 3.50 -9.849194845e-01 3.52 -9.441112436e-01 3.54 -9.040712033e-01 3.56 -8.647922145e-01 3.58 -8.262689246e-01 3.60 -7.884980453e-01 3.62 -7.514786138e-01 3.64 -7.152122406e-01 3.66 -6.797033373e-01 3.68 -6.449593143e-01 3.70 -6.109907372e-01 3.72 -5.778114307e-01 3.74 -5.454385137e-01 3.76 -5.138923535e-01 3.78 -4.831964228e-01 3.80 -4.533770458e-01 3.82 -4.244051386e-01 3.84 -3.913095965e-01 3.86 -3.328303810e-01 3.88 -2.659584340e-01 3.90 -2.733596341e-01 3.92 -2.633934583e-01 3.94 -2.538104277e-01 3.96 -2.445855607e-01 3.98 -2.356976758e-01 4.00 -2.271287532e-01 4.02 -2.188633414e-01 4.04 -2.108880276e-01 4.06 -2.031909858e-01 4.08 -1.957616052e-01 4.10 -1.885901967e-01 4.12 -1.816677694e-01 4.14 -1.749858660e-01 4.16 -1.685364469e-01 4.18 -1.623118101e-01 4.20 -1.563045388e-01 4.22 -1.505074667e-01 4.24 -1.449136564e-01 4.26 -1.395163846e-01 4.28 -1.343091327e-01 4.30 -1.292855797e-01 4.32 -1.244395964e-01 4.34 -1.197652403e-01 4.36 -1.152567512e-01 4.38 -1.109085467e-01 4.40 -1.067152174e-01 4.42 -1.024711237e-01 4.44 -9.569829927e-02 4.46 -7.994782773e-02 4.48 -4.538655967e-02 4.50 -1.153122727e-22 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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