# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Fe # implementation = 2017--Wu-C--Ni-Fe--LAMMPS--ipr1 # composition = FeNi2 # 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 3.857341094e+02 0.80 3.604006092e+02 0.82 3.366554745e+02 0.84 3.143990935e+02 0.86 2.935383135e+02 0.88 2.739860144e+02 0.90 2.556607066e+02 0.92 2.384861525e+02 0.94 2.223910114e+02 0.96 2.073085079e+02 0.98 1.931761208e+02 1.00 1.799352951e+02 1.02 1.675311723e+02 1.04 1.559123404e+02 1.06 1.450306021e+02 1.08 1.348407594e+02 1.10 1.253004137e+02 1.12 1.163697810e+02 1.14 1.080115201e+02 1.16 1.001905735e+02 1.18 9.287402026e+01 1.20 8.603093859e+01 1.22 7.963227914e+01 1.24 7.365074688e+01 1.26 6.806069136e+01 1.28 6.283800463e+01 1.30 5.796002616e+01 1.32 5.340545426e+01 1.34 4.915426340e+01 1.36 4.518762705e+01 1.38 4.148784555e+01 1.40 3.803827867e+01 1.42 3.482328243e+01 1.44 3.182815000e+01 1.46 2.903905621e+01 1.48 2.644300550e+01 1.50 2.402778315e+01 1.52 2.178190933e+01 1.54 1.969459603e+01 1.56 1.775570647e+01 1.58 1.595571704e+01 1.60 1.428568133e+01 1.62 1.273719637e+01 1.64 1.130237082e+01 1.66 9.973795007e+00 1.68 8.744512654e+00 1.70 7.607994555e+00 1.72 6.558125161e+00 1.74 5.589143649e+00 1.76 4.695640246e+00 1.78 3.872570582e+00 1.80 3.115190627e+00 1.82 2.419052667e+00 1.84 1.779987716e+00 1.86 1.194088911e+00 1.88 6.576958723e-01 1.90 1.673799577e-01 1.92 -2.800696435e-01 1.94 -6.876590072e-01 1.96 -1.058201827e+00 1.98 -1.394331109e+00 2.00 -1.698510078e+00 2.02 -1.973042074e+00 2.04 -2.220081276e+00 2.06 -2.441641075e+00 2.08 -2.639602926e+00 2.10 -2.815724464e+00 2.12 -2.971647157e+00 2.14 -3.108903500e+00 2.16 -3.228923795e+00 2.18 -3.333042521e+00 2.20 -3.422504329e+00 2.22 -3.498469688e+00 2.24 -3.562020182e+00 2.26 -3.614163501e+00 2.28 -3.655838126e+00 2.30 -3.687917739e+00 2.32 -3.711215358e+00 2.34 -3.726487228e+00 2.36 -3.734436476e+00 2.38 -3.735716536e+00 2.40 -3.730918097e+00 2.42 -3.719837714e+00 2.44 -3.701061498e+00 2.46 -3.680095155e+00 2.48 -3.656456284e+00 2.50 -3.629189749e+00 2.52 -3.598681045e+00 2.54 -3.565286814e+00 2.56 -3.529336772e+00 2.58 -3.491135515e+00 2.60 -3.450964207e+00 2.62 -3.409082168e+00 2.64 -3.365728349e+00 2.66 -3.321122723e+00 2.68 -3.275467579e+00 2.70 -3.228948735e+00 2.72 -3.181736673e+00 2.74 -3.133987591e+00 2.76 -3.085844401e+00 2.78 -3.037437644e+00 2.80 -2.988886354e+00 2.82 -2.940298862e+00 2.84 -2.891773542e+00 2.86 -2.843399510e+00 2.88 -2.795257274e+00 2.90 -2.747419334e+00 2.92 -2.699950749e+00 2.94 -2.652909654e+00 2.96 -2.606347747e+00 2.98 -2.560310739e+00 3.00 -2.514838769e+00 3.02 -2.469966793e+00 3.04 -2.425724938e+00 3.06 -2.382138835e+00 3.08 -2.339229926e+00 3.10 -2.297015743e+00 3.12 -2.255510174e+00 3.14 -2.214723698e+00 3.16 -2.174663617e+00 3.18 -2.135334253e+00 3.20 -2.096737148e+00 3.22 -2.058871237e+00 3.24 -2.021733014e+00 3.26 -1.985316691e+00 3.28 -1.949614344e+00 3.30 -1.914616051e+00 3.32 -1.880310031e+00 3.34 -1.846682768e+00 3.36 -1.813719146e+00 3.38 -1.781402591e+00 3.40 -1.749841098e+00 3.42 -1.719861885e+00 3.44 -1.674379121e+00 3.46 -1.492579572e+00 3.48 -1.443787277e+00 3.50 -1.411790947e+00 3.52 -1.380251849e+00 3.54 -1.349171943e+00 3.56 -1.318552362e+00 3.58 -1.288393494e+00 3.60 -1.258695058e+00 3.62 -1.229456170e+00 3.64 -1.200675401e+00 3.66 -1.172350825e+00 3.68 -1.144480072e+00 3.70 -1.117060361e+00 3.72 -1.090088548e+00 3.74 -1.063561158e+00 3.76 -1.037474418e+00 3.78 -1.011824288e+00 3.80 -9.866064951e-01 3.82 -9.618165533e-01 3.84 -9.374497932e-01 3.86 -9.135013842e-01 3.88 -8.899663559e-01 3.90 -8.668396191e-01 3.92 -8.423823999e-01 3.94 -7.947394564e-01 3.96 -6.661498233e-01 3.98 -3.735590092e-01 4.00 -1.687486525e-22 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 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