# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-W # implementation = 2013--Bonny-G--Fe-W--LAMMPS--ipr1 # composition = Fe2W # 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 2.227781208e+03 0.86 2.042961216e+03 0.88 1.876644341e+03 0.90 1.726505854e+03 0.92 1.590751848e+03 0.94 1.467816246e+03 0.96 1.356374620e+03 0.98 1.255186796e+03 1.00 1.162993861e+03 1.02 1.078511025e+03 1.04 1.000578729e+03 1.06 9.281959682e+02 1.08 8.607966420e+02 1.10 7.980155511e+02 1.12 7.395300428e+02 1.14 6.850660486e+02 1.16 6.343590997e+02 1.18 5.871094547e+02 1.20 5.430911223e+02 1.22 5.021069007e+02 1.24 4.639526461e+02 1.26 4.284124531e+02 1.28 3.953137345e+02 1.30 3.644913705e+02 1.32 3.358048520e+02 1.34 3.091207275e+02 1.36 2.843050419e+02 1.38 2.612240139e+02 1.40 2.397437880e+02 1.42 2.197349061e+02 1.44 2.010789769e+02 1.46 1.836902107e+02 1.48 1.675034555e+02 1.50 1.524559842e+02 1.52 1.384876153e+02 1.54 1.255379172e+02 1.56 1.135389896e+02 1.58 1.024433664e+02 1.60 9.220800376e+01 1.62 8.279183189e+01 1.64 7.415666418e+01 1.66 6.626401712e+01 1.68 5.907674461e+01 1.70 5.256048708e+01 1.72 4.667419963e+01 1.74 4.137432228e+01 1.76 3.660671447e+01 1.78 3.233087105e+01 1.80 2.851035430e+01 1.82 2.510898227e+01 1.84 2.209109929e+01 1.86 1.942340958e+01 1.88 1.707310545e+01 1.90 1.500702207e+01 1.92 1.319220395e+01 1.94 1.159420421e+01 1.96 1.017725676e+01 1.98 8.905880961e+00 2.00 7.742951596e+00 2.02 6.646434574e+00 2.04 5.605125888e+00 2.06 4.617974100e+00 2.08 3.684539432e+00 2.10 2.804459433e+00 2.12 1.977700474e+00 2.14 1.204459899e+00 2.16 4.849949347e-01 2.18 -1.804624912e-01 2.20 -7.920761916e-01 2.22 -1.350203766e+00 2.24 -1.856284877e+00 2.26 -2.313156952e+00 2.28 -2.723411091e+00 2.30 -3.089673204e+00 2.32 -3.414757913e+00 2.34 -3.701446459e+00 2.36 -3.952583217e+00 2.38 -4.171182849e+00 2.40 -4.360213207e+00 2.42 -4.522434604e+00 2.44 -4.659816059e+00 2.46 -4.773796126e+00 2.48 -4.865768200e+00 2.50 -4.937125705e+00 2.52 -4.989262195e+00 2.54 -5.023571129e+00 2.56 -5.041445608e+00 2.58 -5.044276279e+00 2.60 -5.033384638e+00 2.62 -5.010134921e+00 2.64 -4.976361130e+00 2.66 -4.934014145e+00 2.68 -4.885053288e+00 2.70 -4.831379740e+00 2.72 -4.773677459e+00 2.74 -4.713343095e+00 2.76 -4.652125000e+00 2.78 -4.590740115e+00 2.80 -4.529374180e+00 2.82 -4.468208509e+00 2.84 -4.407424706e+00 2.86 -4.347204593e+00 2.88 -4.287642554e+00 2.90 -4.228585409e+00 2.92 -4.169859234e+00 2.94 -4.111295135e+00 2.96 -4.052724390e+00 2.98 -3.993978411e+00 3.00 -3.934888720e+00 3.02 -3.875286914e+00 3.04 -3.815004629e+00 3.06 -3.753873504e+00 3.08 -3.691725145e+00 3.10 -3.628391080e+00 3.12 -3.563702778e+00 3.14 -3.497534396e+00 3.16 -3.429878275e+00 3.18 -3.360746768e+00 3.20 -3.290151911e+00 3.22 -3.218117610e+00 3.24 -3.144762601e+00 3.26 -3.070249963e+00 3.28 -2.994745819e+00 3.30 -2.918417438e+00 3.32 -2.841431198e+00 3.34 -2.763952464e+00 3.36 -2.686145478e+00 3.38 -2.608173256e+00 3.40 -2.530197454e+00 3.42 -2.452378249e+00 3.44 -2.374874195e+00 3.46 -2.297842071e+00 3.48 -2.221436720e+00 3.50 -2.145808901e+00 3.52 -2.071061805e+00 3.54 -1.997250834e+00 3.56 -1.924426633e+00 3.58 -1.852636764e+00 3.60 -1.781925384e+00 3.62 -1.712332840e+00 3.64 -1.643895210e+00 3.66 -1.576646102e+00 3.68 -1.510622573e+00 3.70 -1.445863098e+00 3.72 -1.382406850e+00 3.74 -1.320293782e+00 3.76 -1.259564758e+00 3.78 -1.200261677e+00 3.80 -1.142427191e+00 3.82 -1.086105913e+00 3.84 -1.031343114e+00 3.86 -9.781857354e-01 3.88 -9.266712643e-01 3.90 -8.767714758e-01 3.92 -8.284166250e-01 3.94 -7.811437558e-01 3.96 -7.363246949e-01 3.98 -6.960938754e-01 4.00 -6.527534707e-01 4.02 -6.028731457e-01 4.04 -5.510914476e-01 4.06 -5.036906070e-01 4.08 -4.626191252e-01 4.10 -4.276117498e-01 4.12 -3.975891331e-01 4.14 -3.713131299e-01 4.16 -3.476234359e-01 4.18 -3.254687180e-01 4.20 -3.038650675e-01 4.22 -2.819813962e-01 4.24 -2.591890954e-01 4.26 -2.372456259e-01 4.28 -2.169175449e-01 4.30 -1.885727263e-01 4.32 -1.515309968e-01 4.34 -1.166690611e-01 4.36 -9.002930471e-02 4.38 -7.266527670e-02 4.40 -6.390902685e-02 4.42 -5.929970246e-02 4.44 -5.465550614e-02 4.46 -5.001609879e-02 4.48 -4.542176710e-02 4.50 -4.091279775e-02 4.52 -3.652947742e-02 4.54 -3.231209278e-02 4.56 -2.830093054e-02 4.58 -2.453627735e-02 4.60 -2.105844199e-02 4.62 -1.790580204e-02 4.64 -1.508422590e-02 4.66 -1.257581707e-02 4.68 -1.036215396e-02 4.70 -8.424814953e-03 4.72 -6.745378444e-03 4.74 -5.305422828e-03 4.76 -4.086526495e-03 4.78 -3.070267840e-03 4.80 -2.238225255e-03 4.82 -1.571977134e-03 4.84 -1.053101869e-03 4.86 -6.631778534e-04 4.88 -3.837834800e-04 4.90 -1.964971418e-04 4.92 -8.289723169e-05 4.94 -2.456214273e-05 4.96 -3.070267843e-06 4.98 5.381494563e-12 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