# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Oh-S-H-Seol-D-Lee-B-J--Co-V # implementation = 2020--Oh-S-H--Co-V--LAMMPS--ipr1 # composition = Co2V # 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 1.490894547e+02 0.90 1.398280601e+02 0.92 1.310808786e+02 0.94 1.228206587e+02 0.96 1.150215722e+02 0.98 1.076591398e+02 1.00 1.007101599e+02 1.02 9.415264186e+01 1.04 8.796574272e+01 1.06 8.212970688e+01 1.08 7.662580943e+01 1.10 7.143630234e+01 1.12 6.654436346e+01 1.14 6.193404831e+01 1.16 5.759024437e+01 1.18 5.349862775e+01 1.20 4.964562225e+01 1.22 4.601836047e+01 1.24 4.260464702e+01 1.26 3.939292366e+01 1.28 3.637223627e+01 1.30 3.353220350e+01 1.32 3.086298714e+01 1.34 2.835526398e+01 1.36 2.600019917e+01 1.38 2.378942095e+01 1.40 2.171499669e+01 1.42 1.976941023e+01 1.44 1.794554030e+01 1.46 1.623664014e+01 1.48 1.463631818e+01 1.50 1.313851966e+01 1.52 1.173750922e+01 1.54 1.042785446e+01 1.56 9.204410236e+00 1.58 8.062303854e+00 1.60 6.996920990e+00 1.62 6.003892331e+00 1.64 5.079080925e+00 1.66 4.218570153e+00 1.68 3.418652340e+00 1.70 2.675817933e+00 1.72 1.986745235e+00 1.74 1.348290666e+00 1.76 7.574795054e-01 1.78 2.114971084e-01 1.80 -2.923194385e-01 1.82 -7.564892470e-01 1.84 -1.183395161e+00 1.86 -1.575290910e+00 1.88 -1.934307904e+00 1.90 -2.262461673e+00 1.92 -2.561657955e+00 1.94 -2.833698447e+00 1.96 -3.080286210e+00 1.98 -3.303030727e+00 2.00 -3.503452630e+00 2.02 -3.682988084e+00 2.04 -3.842992854e+00 2.06 -3.984746117e+00 2.08 -4.109454132e+00 2.10 -4.218253920e+00 2.12 -4.312217015e+00 2.14 -4.392353271e+00 2.16 -4.459614552e+00 2.18 -4.514898166e+00 2.20 -4.559049943e+00 2.22 -4.592866987e+00 2.24 -4.617100178e+00 2.26 -4.632456523e+00 2.28 -4.639601396e+00 2.30 -4.639160711e+00 2.32 -4.631722996e+00 2.34 -4.617841380e+00 2.36 -4.598050740e+00 2.38 -4.573902505e+00 2.40 -4.546958413e+00 2.42 -4.512005606e+00 2.44 -4.472912971e+00 2.46 -4.430057847e+00 2.48 -4.383985864e+00 2.50 -4.335844833e+00 2.52 -4.283981963e+00 2.54 -4.229330274e+00 2.56 -4.172464414e+00 2.58 -4.113635008e+00 2.60 -4.053075419e+00 2.62 -3.991002681e+00 2.64 -3.927618388e+00 2.66 -3.863109533e+00 2.68 -3.797649295e+00 2.70 -3.731397800e+00 2.72 -3.664502823e+00 2.74 -3.597100464e+00 2.76 -3.529315788e+00 2.78 -3.461263421e+00 2.80 -3.393048123e+00 2.82 -3.324765331e+00 2.84 -3.256501664e+00 2.86 -3.188335412e+00 2.88 -3.120337021e+00 2.90 -3.053056361e+00 2.92 -2.990763445e+00 2.94 -2.931997292e+00 2.96 -2.864731589e+00 2.98 -2.797892695e+00 3.00 -2.731512061e+00 3.02 -2.665615904e+00 3.04 -2.600225532e+00 3.06 -2.535357636e+00 3.08 -2.471024597e+00 3.10 -2.407234764e+00 3.12 -2.343992744e+00 3.14 -2.281299679e+00 3.16 -2.219153524e+00 3.18 -2.157549334e+00 3.20 -2.096479543e+00 3.22 -2.035934262e+00 3.24 -1.975901580e+00 3.26 -1.916367882e+00 3.28 -1.857318180e+00 3.30 -1.798736475e+00 3.32 -1.740606128e+00 3.34 -1.682910274e+00 3.36 -1.625632265e+00 3.38 -1.568756142e+00 3.40 -1.512267159e+00 3.42 -1.456152344e+00 3.44 -1.400401102e+00 3.46 -1.345005870e+00 3.48 -1.289962811e+00 3.50 -1.235272551e+00 3.52 -1.180940939e+00 3.54 -1.126979844e+00 3.56 -1.073407935e+00 3.58 -1.020251461e+00 3.60 -9.675449820e-01 3.62 -9.153320179e-01 3.64 -8.636655948e-01 3.66 -8.126086300e-01 3.68 -7.622341208e-01 3.70 -7.126250866e-01 3.72 -6.638742165e-01 3.74 -6.160831729e-01 3.76 -5.693615028e-01 3.78 -5.238251120e-01 3.80 -4.795942601e-01 3.82 -4.367910522e-01 3.84 -3.955364267e-01 3.86 -3.559466824e-01 3.88 -3.181296488e-01 3.90 -2.821806759e-01 3.92 -2.481786959e-01 3.94 -2.161826684e-01 3.96 -1.862287385e-01 3.98 -1.583284061e-01 4.00 -1.324679201e-01 4.02 -1.086089813e-01 4.04 -8.669068371e-02 4.06 -6.663249427e-02 4.08 -4.833526803e-02 4.10 -3.190572774e-02 4.12 -2.393585010e-02 4.14 -4.990808668e-02 4.16 -7.216098971e-02 4.18 -6.289787292e-02 4.20 -5.413153093e-02 4.22 -4.583057921e-02 4.24 -3.796797126e-02 4.26 -3.052025383e-02 4.28 -2.346682086e-02 4.30 -1.678924677e-02 4.32 -1.047074193e-02 4.34 -4.495740856e-03 4.36 1.150388655e-03 4.38 6.481539147e-03 4.40 1.151098616e-02 4.42 1.625146378e-02 4.44 2.071521132e-02 4.46 2.491400379e-02 4.48 2.885917380e-02 4.50 3.256162918e-02 4.52 3.603186854e-02 4.54 3.927999572e-02 4.56 4.231573350e-02 4.58 4.514843694e-02 4.60 4.778710609e-02 4.62 5.024039841e-02 4.64 5.251664072e-02 4.66 5.462384078e-02 4.68 5.656969844e-02 4.70 5.836161654e-02 4.72 5.967554258e-02 4.74 5.631319067e-02 4.76 3.896288298e-02 4.78 7.614468121e-03 4.80 -7.268229409e-23 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 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