# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Terentyev-D-Bakaev-A-et-al--Fe-Cu-Ni-Mn # implementation = 2013--Bonny-G--Fe-Cu-Ni-Mn--LAMMPS--ipr1 # composition = Mn2Ni # 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 2024-01-04 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 6.089830984e+02 0.90 5.562956205e+02 0.92 5.087048278e+02 0.94 4.660891816e+02 0.96 4.279388910e+02 0.98 3.934455144e+02 1.00 3.618218436e+02 1.02 3.326602521e+02 1.04 3.058877528e+02 1.06 2.814630911e+02 1.08 2.592899106e+02 1.10 2.390450206e+02 1.12 2.203914747e+02 1.14 2.030514102e+02 1.16 1.868156583e+02 1.18 1.715459608e+02 1.20 1.571772286e+02 1.22 1.437116068e+02 1.24 1.311539834e+02 1.26 1.195507357e+02 1.28 1.089231333e+02 1.30 9.918785439e+01 1.32 9.022339480e+01 1.34 8.190752940e+01 1.36 7.413274157e+01 1.38 6.687812973e+01 1.40 6.017498141e+01 1.42 5.405111878e+01 1.44 4.848829484e+01 1.46 4.343023634e+01 1.48 3.880276309e+01 1.50 3.453640450e+01 1.52 3.039032155e+01 1.54 2.652761938e+01 1.56 2.295006640e+01 1.58 1.967858649e+01 1.60 1.672141913e+01 1.62 1.408635694e+01 1.64 1.178120304e+01 1.66 9.809622687e+00 1.68 8.146253513e+00 1.70 6.743080102e+00 1.72 5.553348037e+00 1.74 4.529273562e+00 1.76 3.629541354e+00 1.78 2.820583908e+00 1.80 2.085502511e+00 1.82 1.424160088e+00 1.84 8.348526447e-01 1.86 3.127640841e-01 1.88 -1.471903073e-01 1.90 -5.488575467e-01 1.92 -8.975920789e-01 1.94 -1.200849686e+00 1.96 -1.463503418e+00 1.98 -1.690249042e+00 2.00 -1.885912233e+00 2.02 -2.055964455e+00 2.04 -2.203668084e+00 2.06 -2.331446324e+00 2.08 -2.441754645e+00 2.10 -2.536873642e+00 2.12 -2.619052181e+00 2.14 -2.689003311e+00 2.16 -2.746606910e+00 2.18 -2.791838588e+00 2.20 -2.824552609e+00 2.22 -2.844119472e+00 2.24 -2.850668879e+00 2.26 -2.847073343e+00 2.28 -2.836613419e+00 2.30 -2.822560193e+00 2.32 -2.808140338e+00 2.34 -2.796359353e+00 2.36 -2.788619165e+00 2.38 -2.783428235e+00 2.40 -2.778976825e+00 2.42 -2.773446881e+00 2.44 -2.765005512e+00 2.46 -2.751840250e+00 2.48 -2.732973259e+00 2.50 -2.708258191e+00 2.52 -2.678656607e+00 2.54 -2.644592623e+00 2.56 -2.606412921e+00 2.58 -2.564468932e+00 2.60 -2.519115799e+00 2.62 -2.470711551e+00 2.64 -2.419616427e+00 2.66 -2.366183798e+00 2.68 -2.310418095e+00 2.70 -2.251862148e+00 2.72 -2.190444195e+00 2.74 -2.126828088e+00 2.76 -2.061752503e+00 2.78 -1.995955815e+00 2.80 -1.930176073e+00 2.82 -1.865152677e+00 2.84 -1.801815170e+00 2.86 -1.741442162e+00 2.88 -1.685349036e+00 2.90 -1.634850596e+00 2.92 -1.591260971e+00 2.94 -1.555699891e+00 2.96 -1.527355830e+00 2.98 -1.505094484e+00 3.00 -1.487597602e+00 3.02 -1.473146902e+00 3.04 -1.459974920e+00 3.06 -1.446312419e+00 3.08 -1.430388426e+00 3.10 -1.410430121e+00 3.12 -1.384662808e+00 3.14 -1.351309908e+00 3.16 -1.308740972e+00 3.18 -1.256550857e+00 3.20 -1.196278343e+00 3.22 -1.129755927e+00 3.24 -1.058813923e+00 3.26 -9.852804236e-01 3.28 -9.109812590e-01 3.30 -8.377397731e-01 3.32 -7.672690462e-01 3.34 -7.007208572e-01 3.36 -6.390637727e-01 3.38 -5.832634987e-01 3.40 -5.342278300e-01 3.42 -4.919376382e-01 3.44 -4.556038518e-01 3.46 -4.244108177e-01 3.48 -3.975681259e-01 3.50 -3.744967196e-01 3.52 -3.547132473e-01 3.54 -3.377336020e-01 3.56 -3.230723967e-01 3.58 -3.102431544e-01 3.60 -2.987585395e-01 3.62 -2.881304489e-01 3.64 -2.779467295e-01 3.66 -2.681381517e-01 3.68 -2.586575795e-01 3.70 -2.494707769e-01 3.72 -2.405331268e-01 3.74 -2.318570074e-01 3.76 -2.235540622e-01 3.78 -2.157080722e-01 3.80 -2.083059976e-01 3.82 -2.013986501e-01 3.84 -1.950270349e-01 3.86 -1.891716728e-01 3.88 -1.837830614e-01 3.90 -1.787991377e-01 3.92 -1.741544474e-01 3.94 -1.697843758e-01 3.96 -1.656256682e-01 3.98 -1.616169347e-01 4.00 -1.576969488e-01 4.02 -1.538154084e-01 4.04 -1.499610911e-01 4.06 -1.461337798e-01 4.08 -1.423320369e-01 4.10 -1.385552680e-01 4.12 -1.348028297e-01 4.14 -1.310725081e-01 4.16 -1.273650240e-01 4.18 -1.236776996e-01 4.20 -1.200085611e-01 4.22 -1.163598661e-01 4.24 -1.127270338e-01 4.26 -1.091046772e-01 4.28 -1.054995523e-01 4.30 -1.019132085e-01 4.32 -9.823952617e-02 4.34 -9.454760414e-02 4.36 -9.095654933e-02 4.38 -8.755582935e-02 4.40 -8.446592948e-02 4.42 -8.162080443e-02 4.44 -7.863987489e-02 4.46 -7.525196337e-02 4.48 -7.129009154e-02 4.50 -6.667359472e-02 4.52 -6.136916065e-02 4.54 -5.554395943e-02 4.56 -4.955074037e-02 4.58 -4.365981847e-02 4.60 -3.806706606e-02 4.62 -3.290800752e-02 4.64 -2.827022894e-02 4.66 -2.420433066e-02 4.68 -2.073361614e-02 4.70 -1.786267303e-02 4.72 -1.558496356e-02 4.74 -1.388949958e-02 4.76 -1.276663137e-02 4.78 -1.221291792e-02 4.80 -1.215073885e-02 4.82 -1.215073885e-02 4.84 -1.215073885e-02 4.86 -1.215073885e-02 4.88 -1.215073885e-02 4.90 -1.215073885e-02 4.92 -1.215073885e-02 4.94 -1.215073885e-02 4.96 -1.215073885e-02 4.98 -1.215073885e-02 5.00 -1.215073885e-02 5.02 -1.215073885e-02 5.04 -1.215073885e-02 5.06 -1.215073885e-02 5.08 -1.215073885e-02 5.10 -1.215073885e-02 5.12 -1.215073885e-02 5.14 -1.215073885e-02 5.16 -1.215073885e-02 5.18 -1.215073885e-02 5.20 -1.215073885e-02 5.22 -1.215073885e-02 5.24 -1.215073885e-02 5.26 -1.215073885e-02 5.28 -1.215073885e-02 5.30 -1.215073885e-02 5.32 -1.215073885e-02 5.34 -1.215073885e-02 5.36 -1.215073885e-02 5.38 -1.215073885e-02 5.40 -1.215073885e-02 5.42 -1.215073885e-02 5.44 -1.215073885e-02 5.46 -1.215073885e-02 5.48 -1.215073885e-02 5.50 -1.215073885e-02 5.52 -1.215073885e-02 5.54 -1.215073885e-02 5.56 -1.215073885e-02 5.58 -1.215073885e-02 5.60 -1.215073885e-02 5.62 -1.215073885e-02 5.64 -1.215073885e-02 5.66 -1.215073885e-02 5.68 -1.215073885e-02 5.70 -1.215073885e-02 5.72 -1.215073885e-02 5.74 -1.215073885e-02 5.76 -1.215073885e-02 5.78 -1.215073885e-02 5.80 -1.215073885e-02 5.82 -1.215073885e-02 5.84 -1.215073885e-02 5.86 -1.215073885e-02 5.88 -1.215073885e-02 5.90 -1.215073885e-02 5.92 -1.215073885e-02 5.94 -1.215073885e-02 5.96 -1.215073885e-02 5.98 -1.215073885e-02 6.00 -1.215073885e-02