# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Fischer-F-Schmitz-G-Eich-S-M--Cu-Ni # implementation = 2019--Fischer-F--Cu-Ni--LAMMPS--ipr3 # composition = Cu2Ni # 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 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 4.548315748e+02 1.04 4.099585540e+02 1.06 3.697788998e+02 1.08 3.337963918e+02 1.10 3.015702960e+02 1.12 2.727069839e+02 1.14 2.468512289e+02 1.16 2.236853153e+02 1.18 2.029291373e+02 1.20 1.843294918e+02 1.22 1.676479171e+02 1.24 1.526652813e+02 1.26 1.391910189e+02 1.28 1.270599691e+02 1.30 1.161246878e+02 1.32 1.062526623e+02 1.34 9.732750725e+01 1.36 8.924940527e+01 1.38 8.193183847e+01 1.40 7.529763359e+01 1.42 6.927696132e+01 1.44 6.377453531e+01 1.46 5.834599225e+01 1.48 5.301216671e+01 1.50 4.792159951e+01 1.52 4.318197029e+01 1.54 3.884834984e+01 1.56 3.489398345e+01 1.58 3.128233992e+01 1.60 2.798089260e+01 1.62 2.496159102e+01 1.64 2.220017681e+01 1.66 1.967525300e+01 1.68 1.736801791e+01 1.70 1.526223638e+01 1.72 1.334384614e+01 1.74 1.160005528e+01 1.76 1.001840837e+01 1.78 8.586407357e+00 1.80 7.291775044e+00 1.82 6.122813782e+00 1.84 5.068636076e+00 1.86 4.119115285e+00 1.88 3.264549820e+00 1.90 2.495612615e+00 1.92 1.803641380e+00 1.94 1.180959145e+00 1.96 6.208709556e-01 1.98 1.175895798e-01 2.00 -3.338404618e-01 2.02 -7.376678363e-01 2.04 -1.097627130e+00 2.06 -1.417149281e+00 2.08 -1.699568170e+00 2.10 -1.948268877e+00 2.12 -2.166664957e+00 2.14 -2.358055045e+00 2.16 -2.525462701e+00 2.18 -2.671558500e+00 2.20 -2.798576473e+00 2.22 -2.908279924e+00 2.24 -3.002112899e+00 2.26 -3.081403139e+00 2.28 -3.147418160e+00 2.30 -3.201354007e+00 2.32 -3.244332734e+00 2.34 -3.277389886e+00 2.36 -3.301459163e+00 2.38 -3.317359242e+00 2.40 -3.325783413e+00 2.42 -3.327319706e+00 2.44 -3.322521815e+00 2.46 -3.311938834e+00 2.48 -3.296123878e+00 2.50 -3.275636161e+00 2.52 -3.251036380e+00 2.54 -3.222876736e+00 2.56 -3.191688706e+00 2.58 -3.157971897e+00 2.60 -3.122184153e+00 2.62 -3.084728353e+00 2.64 -3.045930980e+00 2.66 -3.006015588e+00 2.68 -2.965085339e+00 2.70 -2.923130967e+00 2.72 -2.880076573e+00 2.74 -2.835863847e+00 2.76 -2.790502151e+00 2.78 -2.744075235e+00 2.80 -2.696728395e+00 2.82 -2.648640351e+00 2.84 -2.599992486e+00 2.86 -2.550945518e+00 2.88 -2.501624045e+00 2.90 -2.452110743e+00 2.92 -2.402467023e+00 2.94 -2.352749214e+00 2.96 -2.303010539e+00 2.98 -2.253302358e+00 3.00 -2.203675262e+00 3.02 -2.154179744e+00 3.04 -2.104866076e+00 3.06 -2.055783013e+00 3.08 -2.006975131e+00 3.10 -1.958479094e+00 3.12 -1.910319922e+00 3.14 -1.862509086e+00 3.16 -1.815046379e+00 3.18 -1.767926345e+00 3.20 -1.721144419e+00 3.22 -1.674700175e+00 3.24 -1.628603361e+00 3.26 -1.582877061e+00 3.28 -1.537556941e+00 3.30 -1.492687824e+00 3.32 -1.448319122e+00 3.34 -1.404500342e+00 3.36 -1.361277197e+00 3.38 -1.318688475e+00 3.40 -1.276764699e+00 3.42 -1.235531346e+00 3.44 -1.195010763e+00 3.46 -1.155223000e+00 3.48 -1.116186167e+00 3.50 -1.077916479e+00 3.52 -1.040428288e+00 3.54 -1.003734134e+00 3.56 -9.678447789e-01 3.58 -9.327692580e-01 3.60 -8.985149195e-01 3.62 -8.650874730e-01 3.64 -8.324910377e-01 3.66 -8.007281892e-01 3.68 -7.698000105e-01 3.70 -7.397061431e-01 3.72 -7.104448376e-01 3.74 -6.820130079e-01 3.76 -6.544062861e-01 3.78 -6.276190762e-01 3.80 -6.016446122e-01 3.82 -5.764750158e-01 3.84 -5.521013555e-01 3.86 -5.285137065e-01 3.88 -5.057012145e-01 3.90 -4.836521573e-01 3.92 -4.623540145e-01 3.94 -4.417935304e-01 3.96 -4.219567925e-01 3.98 -4.028293000e-01 4.00 -3.843960502e-01 4.02 -3.666416204e-01 4.04 -3.495502601e-01 4.06 -3.331059992e-01 4.08 -3.172927507e-01 4.10 -3.020944396e-01 4.12 -2.874951480e-01 4.14 -2.734792514e-01 4.16 -2.600315879e-01 4.18 -2.471376474e-01 4.20 -2.347837418e-01 4.22 -2.229571680e-01 4.24 -2.116463702e-01 4.26 -2.008410464e-01 4.28 -1.905321422e-01 4.30 -1.807117258e-01 4.32 -1.713727089e-01 4.34 -1.625083657e-01 4.36 -1.541115969e-01 4.38 -1.461740269e-01 4.40 -1.386850070e-01 4.42 -1.316307061e-01 4.44 -1.249934459e-01 4.46 -1.187514108e-01 4.48 -1.128788187e-01 4.50 -1.073466802e-01 4.52 -1.021245085e-01 4.54 -9.718218262e-02 4.56 -9.248981658e-02 4.58 -8.801947262e-02 4.60 -8.374632454e-02 4.62 -7.964863076e-02 4.64 -7.570775718e-02 4.66 -7.191167997e-02 4.68 -6.825484540e-02 4.70 -6.473003486e-02 4.72 -6.132167165e-02 4.74 -5.801547926e-02 4.76 -5.480435344e-02 4.78 -5.168386686e-02 4.80 -4.864913986e-02 4.82 -4.568718342e-02 4.84 -4.280081796e-02 4.86 -4.002181925e-02 4.88 -3.737784650e-02 4.90 -3.486354707e-02 4.92 -3.243396690e-02 4.94 -3.005305207e-02 4.96 -2.769538251e-02 4.98 -2.537702293e-02 5.00 -2.309012272e-02 5.02 -2.079225939e-02 5.04 -1.846439753e-02 5.06 -1.610955145e-02 5.08 -1.372446784e-02 5.10 -1.135975503e-02 5.12 -9.144485589e-03 5.14 -7.163865160e-03 5.16 -5.462708150e-03 5.18 -4.053276200e-03 5.20 -2.923909483e-03 5.22 -2.047402187e-03 5.24 -1.388248847e-03 5.26 -9.082685592e-04 5.28 -5.705117442e-04 5.30 -3.416419254e-04 5.32 -1.931283157e-04 5.34 -1.016046728e-04 5.36 -4.869707759e-05 5.38 -2.054598593e-05 5.40 -7.175858710e-06 5.42 -1.810344433e-06 5.44 -1.925803818e-07 5.46 5.532559540e-08 5.48 1.637517294e-08 5.50 1.084724035e-10 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