# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CoCu2 # 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 -2.078911407e+02 0.92 -2.017223193e+02 0.94 -1.928647762e+02 0.96 -1.814734347e+02 0.98 -1.708210771e+02 1.00 -1.628478382e+02 1.02 -1.566989406e+02 1.04 -1.504143895e+02 1.06 -1.435152408e+02 1.08 -1.368154839e+02 1.10 -1.301738532e+02 1.12 -1.227722984e+02 1.14 -1.145031695e+02 1.16 -1.058093936e+02 1.18 -9.780031387e+01 1.20 -9.178636605e+01 1.22 -8.795631252e+01 1.24 -8.529554148e+01 1.26 -8.282323975e+01 1.28 -8.025449126e+01 1.30 -7.760331047e+01 1.32 -7.476458044e+01 1.34 -7.161938780e+01 1.36 -6.843382305e+01 1.38 -6.566584538e+01 1.40 -6.343691429e+01 1.42 -6.138377542e+01 1.44 -5.909722889e+01 1.46 -5.638558264e+01 1.48 -5.327849787e+01 1.50 -4.989076659e+01 1.52 -4.635582486e+01 1.54 -4.274850788e+01 1.56 -3.893190136e+01 1.58 -3.457378832e+01 1.60 -2.941620513e+01 1.62 -2.355171209e+01 1.64 -1.735579617e+01 1.66 -1.141254391e+01 1.68 -6.267692933e+00 1.70 -2.279710652e+00 1.72 1.466286463e-01 1.74 1.437190602e+00 1.76 1.979158506e+00 1.78 2.084113335e+00 1.80 1.966694625e+00 1.82 1.758228862e+00 1.84 1.529172665e+00 1.86 1.283113473e+00 1.88 1.002440466e+00 1.90 6.997765489e-01 1.92 3.941953176e-01 1.94 9.544302815e-02 1.96 -1.924476490e-01 1.98 -4.685470166e-01 2.00 -7.343697333e-01 2.02 -9.918728005e-01 2.04 -1.240581805e+00 2.06 -1.479084410e+00 2.08 -1.705517098e+00 2.10 -1.918266506e+00 2.12 -2.116363034e+00 2.14 -2.299546926e+00 2.16 -2.467770457e+00 2.18 -2.620014036e+00 2.20 -2.754339620e+00 2.22 -2.869218370e+00 2.24 -2.965068030e+00 2.26 -3.043003478e+00 2.28 -3.104650223e+00 2.30 -3.151956578e+00 2.32 -3.186713779e+00 2.34 -3.210584321e+00 2.36 -3.225167404e+00 2.38 -3.231874716e+00 2.40 -3.231815108e+00 2.42 -3.226064055e+00 2.44 -3.215747210e+00 2.46 -3.201984271e+00 2.48 -3.185883219e+00 2.50 -3.168488155e+00 2.52 -3.150259119e+00 2.54 -3.131280117e+00 2.56 -3.111665751e+00 2.58 -3.091554536e+00 2.60 -3.071219054e+00 2.62 -3.050920826e+00 2.64 -3.030875136e+00 2.66 -3.011038591e+00 2.68 -2.990582942e+00 2.70 -2.968449754e+00 2.72 -2.943556399e+00 2.74 -2.914856851e+00 2.76 -2.881463312e+00 2.78 -2.842638282e+00 2.80 -2.797660455e+00 2.82 -2.745879043e+00 2.84 -2.686797856e+00 2.86 -2.620477905e+00 2.88 -2.547674725e+00 2.90 -2.469549185e+00 2.92 -2.387531775e+00 2.94 -2.303307672e+00 2.96 -2.218560694e+00 2.98 -2.134806186e+00 3.00 -2.053314987e+00 3.02 -1.975110129e+00 3.04 -1.901021167e+00 3.06 -1.831883886e+00 3.08 -1.768488619e+00 3.10 -1.711255977e+00 3.12 -1.660555867e+00 3.14 -1.616738204e+00 3.16 -1.580077761e+00 3.18 -1.550684384e+00 3.20 -1.528235013e+00 3.22 -1.511765033e+00 3.24 -1.499783925e+00 3.26 -1.490404064e+00 3.28 -1.481476165e+00 3.30 -1.470815440e+00 3.32 -1.456488846e+00 3.34 -1.437099780e+00 3.36 -1.412057535e+00 3.38 -1.381621191e+00 3.40 -1.346689702e+00 3.42 -1.308520231e+00 3.44 -1.268498899e+00 3.46 -1.227899211e+00 3.48 -1.187709105e+00 3.50 -1.148552568e+00 3.52 -1.110692931e+00 3.54 -1.074092878e+00 3.56 -1.038507814e+00 3.58 -1.003697802e+00 3.60 -9.695822689e-01 3.62 -9.360948283e-01 3.64 -9.031682870e-01 3.66 -8.707430911e-01 3.68 -8.387624191e-01 3.70 -8.071694779e-01 3.72 -7.759076130e-01 3.74 -7.449206546e-01 3.76 -7.141528190e-01 3.78 -6.835484964e-01 3.80 -6.530518538e-01 3.82 -6.226063140e-01 3.84 -5.921538653e-01 3.86 -5.616427151e-01 3.88 -5.310939286e-01 3.90 -5.005677110e-01 3.92 -4.701259484e-01 3.94 -4.398206411e-01 3.96 -4.096845355e-01 3.98 -3.797489670e-01 4.00 -3.500460807e-01 4.02 -3.206092817e-01 4.04 -2.914735846e-01 4.06 -2.627039744e-01 4.08 -2.348540570e-01 4.10 -2.087006009e-01 4.12 -1.847905349e-01 4.14 -1.634382517e-01 4.16 -1.447377208e-01 4.18 -1.285874929e-01 4.20 -1.147177069e-01 4.22 -1.027344598e-01 4.24 -9.213645010e-02 4.26 -8.234250954e-02 4.28 -7.273039165e-02 4.30 -6.267854952e-02 4.32 -5.161044052e-02 4.34 -3.904015314e-02 4.36 -2.461682677e-02 4.38 -8.165490374e-03 4.40 1.027939903e-02 4.42 3.045272525e-02 4.44 5.185532582e-02 4.46 7.377520700e-02 4.48 9.470940488e-02 4.50 1.106908414e-01 4.52 1.175759975e-01 4.54 1.118742171e-01 4.56 9.094321025e-02 4.58 5.307456804e-02 4.60 -2.487364070e-03 4.62 -7.561150509e-02 4.64 -1.654310212e-01 4.66 -2.705477049e-01 4.68 -3.892386288e-01 4.70 -5.196340177e-01 4.72 -6.598193162e-01 4.74 -8.076634519e-01 4.76 -9.608155796e-01 4.78 -1.116732603e+00 4.80 -1.272700148e+00 4.82 -1.425845196e+00 4.84 -1.573178203e+00 4.86 -1.711624829e+00 4.88 -1.838076030e+00 4.90 -1.949448300e+00 4.92 -2.042761491e+00 4.94 -2.115227647e+00 4.96 -2.164362991e+00 4.98 -2.188092463e+00 5.00 -2.184854336e+00 5.02 -2.153710938e+00 5.04 -2.094464308e+00 5.06 -2.007779891e+00 5.08 -1.895241565e+00 5.10 -1.759368453e+00 5.12 -1.603611377e+00 5.14 -1.432299440e+00 5.16 -1.250527587e+00 5.18 -1.063976464e+00 5.20 -8.786502638e-01 5.22 -7.006230665e-01 5.24 -5.358653777e-01 5.26 -3.893882097e-01 5.28 -2.647283866e-01 5.30 -1.637243778e-01 5.32 -8.645290308e-02 5.34 -3.136323789e-02 5.36 4.400328734e-03 5.38 2.452998821e-02 5.40 3.302410782e-02 5.42 3.369139172e-02 5.44 2.977768227e-02 5.46 2.376503698e-02 5.48 1.734303524e-02 5.50 1.150967616e-02 5.52 6.738780251e-03 5.54 3.157036639e-03 5.56 6.916613801e-04 5.58 -8.287305628e-04 5.60 -1.610194802e-03 5.62 -1.857268603e-03 5.64 -1.753956410e-03 5.66 -1.454150339e-03 5.68 -1.077905998e-03 5.70 -7.109947946e-04 5.72 -4.069877206e-04 5.74 -1.909696674e-04 5.76 -6.444356098e-05 5.78 -1.057187476e-05 5.80 -5.197625831e-08 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