# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Terentyev-D--Fe-Ni-Cr # implementation = 2013--Bonny-G--Fe-Ni-Cr--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 nan 0.80 nan 0.82 nan 0.84 1.294999812e+03 0.86 1.168291329e+03 0.88 1.056078182e+03 0.90 9.557351891e+02 0.92 8.653458215e+02 0.94 7.837788397e+02 0.96 7.101166023e+02 0.98 6.435387228e+02 1.00 5.833353157e+02 1.02 5.288941805e+02 1.04 4.796477593e+02 1.06 4.350839719e+02 1.08 3.948377352e+02 1.10 3.586242470e+02 1.12 3.262196078e+02 1.14 2.974244978e+02 1.16 2.717167718e+02 1.18 2.484832182e+02 1.20 2.273118322e+02 1.22 2.080208564e+02 1.24 1.904399318e+02 1.26 1.744031142e+02 1.28 1.597689570e+02 1.30 1.464122518e+02 1.32 1.342332156e+02 1.34 1.231428327e+02 1.36 1.130490080e+02 1.38 1.038584996e+02 1.40 9.549164546e+01 1.42 8.787624988e+01 1.44 8.094261832e+01 1.46 7.462195562e+01 1.48 6.884590364e+01 1.50 6.354937649e+01 1.52 5.867615894e+01 1.54 5.417420599e+01 1.56 5.000075917e+01 1.58 4.612381666e+01 1.60 4.251675922e+01 1.62 3.915599919e+01 1.64 3.602041971e+01 1.66 3.308992442e+01 1.68 3.034559179e+01 1.70 2.777162174e+01 1.72 2.535453583e+01 1.74 2.308193776e+01 1.76 2.094300299e+01 1.78 1.892658801e+01 1.80 1.701993887e+01 1.82 1.521095751e+01 1.84 1.349000865e+01 1.86 1.185182787e+01 1.88 1.029318369e+01 1.90 8.812788034e+00 1.92 7.409828933e+00 1.94 6.083489004e+00 1.96 4.832856540e+00 1.98 3.659023795e+00 2.00 2.564246216e+00 2.02 1.551053465e+00 2.04 6.242280730e-01 2.06 -2.125363301e-01 2.08 -9.565700940e-01 2.10 -1.605921507e+00 2.12 -2.158645463e+00 2.14 -2.610454128e+00 2.16 -2.957136333e+00 2.18 -3.207562612e+00 2.20 -3.382333899e+00 2.22 -3.502035163e+00 2.24 -3.587180203e+00 2.26 -3.656205876e+00 2.28 -3.714761217e+00 2.30 -3.763620068e+00 2.32 -3.803542548e+00 2.34 -3.835284423e+00 2.36 -3.859571671e+00 2.38 -3.876820283e+00 2.40 -3.887185868e+00 2.42 -3.890769850e+00 2.44 -3.887667715e+00 2.46 -3.877969691e+00 2.48 -3.861760634e+00 2.50 -3.839119889e+00 2.52 -3.810240286e+00 2.54 -3.775928061e+00 2.56 -3.737279840e+00 2.58 -3.695329723e+00 2.60 -3.651022165e+00 2.62 -3.605326376e+00 2.64 -3.558947469e+00 2.66 -3.512056040e+00 2.68 -3.464762809e+00 2.70 -3.417176574e+00 2.72 -3.369404946e+00 2.74 -3.321561028e+00 2.76 -3.273760957e+00 2.78 -3.226120350e+00 2.80 -3.178754199e+00 2.82 -3.131776803e+00 2.84 -3.085301688e+00 2.86 -3.039441517e+00 2.88 -2.994307997e+00 2.90 -2.950011771e+00 2.92 -2.906640445e+00 2.94 -2.864209776e+00 2.96 -2.822719615e+00 2.98 -2.782167373e+00 3.00 -2.742539662e+00 3.02 -2.703733992e+00 3.04 -2.665596263e+00 3.06 -2.627969456e+00 3.08 -2.590693958e+00 3.10 -2.553607287e+00 3.12 -2.516543793e+00 3.14 -2.479334317e+00 3.16 -2.441805807e+00 3.18 -2.403781797e+00 3.20 -2.365117894e+00 3.22 -2.325715968e+00 3.24 -2.285481259e+00 3.26 -2.244319191e+00 3.28 -2.202135383e+00 3.30 -2.158835659e+00 3.32 -2.114326060e+00 3.34 -2.068514537e+00 3.36 -2.021325407e+00 3.38 -1.972748692e+00 3.40 -1.922923225e+00 3.42 -1.872012185e+00 3.44 -1.820179053e+00 3.46 -1.767587635e+00 3.48 -1.714402083e+00 3.50 -1.660786905e+00 3.52 -1.606907001e+00 3.54 -1.552927679e+00 3.56 -1.499014672e+00 3.58 -1.445334169e+00 3.60 -1.392052838e+00 3.62 -1.339337861e+00 3.64 -1.287356931e+00 3.66 -1.236278253e+00 3.68 -1.186270688e+00 3.70 -1.137503546e+00 3.72 -1.090146708e+00 3.74 -1.044363459e+00 3.76 -1.000212060e+00 3.78 -9.576647018e-01 3.80 -9.166913650e-01 3.82 -8.772624141e-01 3.84 -8.393483709e-01 3.86 -8.029189981e-01 3.88 -7.679413692e-01 3.90 -7.343891390e-01 3.92 -7.022213315e-01 3.94 -6.714046527e-01 3.96 -6.418902419e-01 3.98 -6.135318351e-01 4.00 -5.859773386e-01 4.02 -5.602372278e-01 4.04 -5.370377720e-01 4.06 -5.159865775e-01 4.08 -4.945596775e-01 4.10 -4.713595285e-01 4.12 -4.458601128e-01 4.14 -4.181214921e-01 4.16 -3.894337551e-01 4.18 -3.614043371e-01 4.20 -3.349982325e-01 4.22 -3.107234238e-01 4.24 -2.887790450e-01 4.26 -2.691651021e-01 4.28 -2.517614125e-01 4.30 -2.363823602e-01 4.32 -2.228130727e-01 4.34 -2.108317244e-01 4.36 -2.002218534e-01 4.38 -1.907779357e-01 4.40 -1.823063628e-01 4.42 -1.746237063e-01 4.44 -1.675546836e-01 4.46 -1.609292444e-01 4.48 -1.545789173e-01 4.50 -1.483480530e-01 4.52 -1.421775852e-01 4.54 -1.360723705e-01 4.56 -1.300305894e-01 4.58 -1.240623936e-01 4.60 -1.181583708e-01 4.62 -1.123317467e-01 4.64 -1.065635415e-01 4.66 -1.007093801e-01 4.68 -9.506018001e-02 4.70 -8.986081073e-02 4.72 -8.536627662e-02 4.74 -8.103239086e-02 4.76 -7.616636503e-02 4.78 -7.043708350e-02 4.80 -6.376902826e-02 4.82 -5.623387776e-02 4.84 -4.837930510e-02 4.86 -4.074256423e-02 4.88 -3.365026341e-02 4.90 -2.727934080e-02 4.92 -2.170384386e-02 4.94 -1.693005301e-02 4.96 -1.292217297e-02 4.98 -9.620520663e-03 5.00 -6.953863431e-03 5.02 -4.847309013e-03 5.04 -3.226916047e-03 5.06 -2.021983294e-03 5.08 -1.165785745e-03 5.10 -5.953570864e-04 5.12 -2.507702901e-04 5.14 -7.424156403e-05 5.16 -9.277387496e-06 5.18 -5.890658725e-10 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