mirror of https://github.com/QMCPACK/qmcpack.git
599 lines
34 KiB
Plaintext
599 lines
34 KiB
Plaintext
# Description of run.
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description="NiO 512 atom example"
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# Wavefunction grid
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wavefunction_grid="144 144 144"
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#processor_grid = "12 1 1"
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kohn_sham_pre_smoothing = "2"
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kohn_sham_post_smoothing = "2"
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#kohn_sham_mg_levels = "2"
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kohn_sham_mucycles = "3"
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non_local_block_size = "6000"
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use_async_allreduce="false"
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coalesce_states = "true"
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coalesce_factor = "2"
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ldaU_mode = "Simple"
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Hubbard_U="Ni 6.5"
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exchange_correlation_type = "pbe"
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output_wave_function_file = "Waves96/wave.out"
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# number of unoccupied states
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states_count_and_occupation_spin_up = "3072 1.0 498 0.0"
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states_count_and_occupation_spin_down = "3072 1.0 498 0.0"
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#occupations_type = "Fermi Dirac"
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occupations_type = "Fixed"
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#preconditioner_threshold = "0.0001000000"
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# Units for bravais_lattice_type and atoms
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#crds_units=
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#"Bohr"
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#"Angstrom"
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bravais_lattice_type="Cubic Primitive"
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state_block_size="64"
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# Lattice constants
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a_length="31.5244"
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b_length="31.5244"
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c_length="31.5244"
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alpha="0.0"
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beta="0.0"
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gamma="0.0"
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start_mode="LCAO Start"
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#start_mode="Restart From File"
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localize_localpp = "true"
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localize_projectors = "true"
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calculation_mode="Quench Electrons"
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#calculation_mode="Relax Structure"
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kohn_sham_solver="multigrid"
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subdiag_driver="cusolver"
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scalapack_block_factor = "64"
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charge_mixing_type = "Linear"
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charge_density_mixing = "0.6"
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max_scf_steps="50"
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verbose="false"
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#fast_density="false"
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potential_acceleration_constant_step="1.0"
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write_data_period="50"
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#write_pseudopotential_plots="true"
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# Criterion used to judge SCF convergency
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energy_convergence_criterion="1.0e-12"
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rms_convergence_criterion = "1.0e-09"
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atomic_coordinate_type="Cell Relative"
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pseudopotential=
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"
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O O_oncv.UPF
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Ni Ni_oncv.UPF
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"
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#max_nlradius = "7.0"
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# List atomic symbol, coordinates, and movable flag (1 == movable)
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# symbol and coordinates are required, moveable is optional, default is 1
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atoms = "
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O 0.125000 0.125000 0.125000 1 0.0
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O 0.000000 0.000000 0.375000 1 0.0
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O 0.125000 0.000000 0.250000 1 0.0
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O 0.250000 0.000000 0.125000 1 0.0
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O 0.000000 0.125000 0.250000 1 0.0
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O 0.250000 0.125000 0.000000 1 0.0
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O 0.000000 0.250000 0.125000 1 0.0
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O 0.125000 0.250000 0.000000 1 0.0
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O 0.125000 0.125000 0.625000 1 0.0
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O 0.250000 0.125000 0.500000 1 0.0
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O 0.375000 0.125000 0.375000 1 0.0
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O 0.125000 0.250000 0.500000 1 0.0
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O 0.250000 0.250000 0.375000 1 0.0
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O 0.375000 0.250000 0.250000 1 0.0
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O 0.125000 0.375000 0.375000 1 0.0
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O 0.250000 0.375000 0.250000 1 0.0
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O 0.375000 0.375000 0.125000 1 0.0
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O 0.375000 0.000000 0.000000 1 0.0
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O 0.000000 0.375000 0.000000 1 0.0
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O 0.000000 0.000000 0.875000 1 0.0
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O 0.125000 0.000000 0.750000 1 0.0
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O 0.250000 0.000000 0.625000 1 0.0
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O 0.375000 0.000000 0.500000 1 0.0
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O 0.500000 0.000000 0.375000 1 0.0
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O 0.000000 0.125000 0.750000 1 0.0
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O 0.500000 0.125000 0.250000 1 0.0
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O 0.000000 0.250000 0.625000 1 0.0
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O 0.500000 0.250000 0.125000 1 0.0
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O 0.000000 0.375000 0.500000 1 0.0
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O 0.500000 0.375000 0.000000 1 0.0
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O 0.000000 0.500000 0.375000 1 0.0
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O 0.125000 0.500000 0.250000 1 0.0
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O 0.250000 0.500000 0.125000 1 0.0
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O 0.375000 0.500000 0.000000 1 0.0
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O 0.375000 0.125000 0.875000 1 0.0
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O 0.500000 0.125000 0.750000 1 0.0
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O 0.625000 0.125000 0.625000 1 0.0
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O 0.250000 0.250000 0.875000 1 0.0
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O 0.375000 0.250000 0.750000 1 0.0
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O 0.500000 0.250000 0.625000 1 0.0
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O 0.625000 0.250000 0.500000 1 0.0
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O 0.125000 0.375000 0.875000 1 0.0
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O 0.250000 0.375000 0.750000 1 0.0
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O 0.375000 0.375000 0.625000 1 0.0
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O 0.500000 0.375000 0.500000 1 0.0
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O 0.625000 0.375000 0.375000 1 0.0
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O 0.125000 0.500000 0.750000 1 0.0
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O 0.250000 0.500000 0.625000 1 0.0
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O 0.375000 0.500000 0.500000 1 0.0
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O 0.500000 0.500000 0.375000 1 0.0
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O 0.625000 0.500000 0.250000 1 0.0
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O 0.125000 0.625000 0.625000 1 0.0
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O 0.250000 0.625000 0.500000 1 0.0
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O 0.375000 0.625000 0.375000 1 0.0
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O 0.500000 0.625000 0.250000 1 0.0
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O 0.625000 0.625000 0.125000 1 0.0
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O 0.625000 0.000000 0.250000 1 0.0
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O 0.625000 0.125000 0.125000 1 0.0
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O 0.625000 0.250000 0.000000 1 0.0
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O 0.000000 0.625000 0.250000 1 0.0
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O 0.125000 0.625000 0.125000 1 0.0
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O 0.250000 0.625000 0.000000 1 0.0
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O 0.500000 0.000000 0.875000 1 0.0
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O 0.625000 0.000000 0.750000 1 0.0
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O 0.750000 0.000000 0.625000 1 0.0
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O 0.750000 0.125000 0.500000 1 0.0
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O 0.750000 0.250000 0.375000 1 0.0
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O 0.750000 0.375000 0.250000 1 0.0
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O 0.000000 0.500000 0.875000 1 0.0
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O 0.750000 0.500000 0.125000 1 0.0
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O 0.000000 0.625000 0.750000 1 0.0
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O 0.750000 0.625000 0.000000 1 0.0
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O 0.000000 0.750000 0.625000 1 0.0
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O 0.125000 0.750000 0.500000 1 0.0
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O 0.250000 0.750000 0.375000 1 0.0
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O 0.375000 0.750000 0.250000 1 0.0
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O 0.500000 0.750000 0.125000 1 0.0
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O 0.625000 0.750000 0.000000 1 0.0
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O 0.875000 0.125000 0.875000 1 0.0
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O 0.750000 0.250000 0.875000 1 0.0
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O 0.875000 0.250000 0.750000 1 0.0
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O 0.625000 0.375000 0.875000 1 0.0
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O 0.750000 0.375000 0.750000 1 0.0
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O 0.875000 0.375000 0.625000 1 0.0
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O 0.500000 0.500000 0.875000 1 0.0
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O 0.625000 0.500000 0.750000 1 0.0
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O 0.750000 0.500000 0.625000 1 0.0
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O 0.875000 0.500000 0.500000 1 0.0
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O 0.375000 0.625000 0.875000 1 0.0
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O 0.500000 0.625000 0.750000 1 0.0
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O 0.625000 0.625000 0.625000 1 0.0
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O 0.750000 0.625000 0.500000 1 0.0
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O 0.875000 0.625000 0.375000 1 0.0
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O 0.250000 0.750000 0.875000 1 0.0
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O 0.375000 0.750000 0.750000 1 0.0
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O 0.500000 0.750000 0.625000 1 0.0
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O 0.625000 0.750000 0.500000 1 0.0
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O 0.750000 0.750000 0.375000 1 0.0
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O 0.875000 0.750000 0.250000 1 0.0
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O 0.125000 0.875000 0.875000 1 0.0
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O 0.250000 0.875000 0.750000 1 0.0
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O 0.375000 0.875000 0.625000 1 0.0
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O 0.500000 0.875000 0.500000 1 0.0
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O 0.625000 0.875000 0.375000 1 0.0
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O 0.750000 0.875000 0.250000 1 0.0
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O 0.875000 0.875000 0.125000 1 0.0
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O 0.750000 0.000000 0.125000 1 0.0
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O 0.750000 0.125000 0.000000 1 0.0
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O 0.000000 0.750000 0.125000 1 0.0
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O 0.125000 0.750000 0.000000 1 0.0
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O 0.875000 0.000000 0.500000 1 0.0
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O 0.875000 0.125000 0.375000 1 0.0
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O 0.875000 0.250000 0.250000 1 0.0
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O 0.875000 0.375000 0.125000 1 0.0
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O 0.875000 0.500000 0.000000 1 0.0
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O 0.000000 0.875000 0.500000 1 0.0
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O 0.125000 0.875000 0.375000 1 0.0
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O 0.250000 0.875000 0.250000 1 0.0
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O 0.375000 0.875000 0.125000 1 0.0
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O 0.500000 0.875000 0.000000 1 0.0
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O 0.875000 0.625000 0.875000 1 0.0
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O 0.750000 0.750000 0.875000 1 0.0
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O 0.875000 0.750000 0.750000 1 0.0
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O 0.625000 0.875000 0.875000 1 0.0
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O 0.750000 0.875000 0.750000 1 0.0
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O 0.875000 0.875000 0.625000 1 0.0
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O 0.875000 0.000000 0.000000 1 0.0
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O 0.000000 0.875000 0.000000 1 0.0
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O 0.000000 0.000000 0.125000 1 0.0
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O 0.125000 0.000000 0.000000 1 0.0
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O 0.000000 0.125000 0.000000 1 0.0
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O 0.125000 0.125000 0.375000 1 0.0
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O 0.250000 0.125000 0.250000 1 0.0
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O 0.375000 0.125000 0.125000 1 0.0
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O 0.125000 0.250000 0.250000 1 0.0
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O 0.250000 0.250000 0.125000 1 0.0
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O 0.375000 0.250000 0.000000 1 0.0
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O 0.125000 0.375000 0.125000 1 0.0
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O 0.250000 0.375000 0.000000 1 0.0
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O 0.000000 0.000000 0.625000 1 0.0
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O 0.125000 0.000000 0.500000 1 0.0
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O 0.250000 0.000000 0.375000 1 0.0
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O 0.375000 0.000000 0.250000 1 0.0
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O 0.500000 0.000000 0.125000 1 0.0
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O 0.000000 0.125000 0.500000 1 0.0
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O 0.500000 0.125000 0.000000 1 0.0
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O 0.000000 0.250000 0.375000 1 0.0
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O 0.000000 0.375000 0.250000 1 0.0
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O 0.000000 0.500000 0.125000 1 0.0
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O 0.125000 0.500000 0.000000 1 0.0
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O 0.125000 0.125000 0.875000 1 0.0
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O 0.250000 0.125000 0.750000 1 0.0
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O 0.375000 0.125000 0.625000 1 0.0
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O 0.500000 0.125000 0.500000 1 0.0
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O 0.625000 0.125000 0.375000 1 0.0
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O 0.125000 0.250000 0.750000 1 0.0
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O 0.250000 0.250000 0.625000 1 0.0
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O 0.375000 0.250000 0.500000 1 0.0
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O 0.500000 0.250000 0.375000 1 0.0
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O 0.625000 0.250000 0.250000 1 0.0
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O 0.125000 0.375000 0.625000 1 0.0
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O 0.250000 0.375000 0.500000 1 0.0
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O 0.375000 0.375000 0.375000 1 0.0
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O 0.500000 0.375000 0.250000 1 0.0
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O 0.625000 0.375000 0.125000 1 0.0
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O 0.125000 0.500000 0.500000 1 0.0
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O 0.250000 0.500000 0.375000 1 0.0
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O 0.375000 0.500000 0.250000 1 0.0
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O 0.500000 0.500000 0.125000 1 0.0
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O 0.625000 0.500000 0.000000 1 0.0
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O 0.125000 0.625000 0.375000 1 0.0
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O 0.250000 0.625000 0.250000 1 0.0
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O 0.375000 0.625000 0.125000 1 0.0
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O 0.500000 0.625000 0.000000 1 0.0
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O 0.625000 0.000000 0.000000 1 0.0
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O 0.000000 0.625000 0.000000 1 0.0
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O 0.250000 0.000000 0.875000 1 0.0
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O 0.375000 0.000000 0.750000 1 0.0
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O 0.500000 0.000000 0.625000 1 0.0
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O 0.625000 0.000000 0.500000 1 0.0
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O 0.750000 0.000000 0.375000 1 0.0
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O 0.750000 0.125000 0.250000 1 0.0
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O 0.000000 0.250000 0.875000 1 0.0
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O 0.750000 0.250000 0.125000 1 0.0
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O 0.000000 0.375000 0.750000 1 0.0
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O 0.750000 0.375000 0.000000 1 0.0
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O 0.000000 0.500000 0.625000 1 0.0
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O 0.000000 0.625000 0.500000 1 0.0
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O 0.000000 0.750000 0.375000 1 0.0
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O 0.125000 0.750000 0.250000 1 0.0
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O 0.250000 0.750000 0.125000 1 0.0
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O 0.375000 0.750000 0.000000 1 0.0
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O 0.625000 0.125000 0.875000 1 0.0
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O 0.750000 0.125000 0.750000 1 0.0
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O 0.875000 0.125000 0.625000 1 0.0
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O 0.500000 0.250000 0.875000 1 0.0
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O 0.625000 0.250000 0.750000 1 0.0
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O 0.750000 0.250000 0.625000 1 0.0
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O 0.875000 0.250000 0.500000 1 0.0
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O 0.375000 0.375000 0.875000 1 0.0
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O 0.500000 0.375000 0.750000 1 0.0
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O 0.625000 0.375000 0.625000 1 0.0
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O 0.750000 0.375000 0.500000 1 0.0
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O 0.875000 0.375000 0.375000 1 0.0
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O 0.250000 0.500000 0.875000 1 0.0
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O 0.375000 0.500000 0.750000 1 0.0
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O 0.500000 0.500000 0.625000 1 0.0
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O 0.625000 0.500000 0.500000 1 0.0
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O 0.750000 0.500000 0.375000 1 0.0
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O 0.875000 0.500000 0.250000 1 0.0
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O 0.125000 0.625000 0.875000 1 0.0
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O 0.250000 0.625000 0.750000 1 0.0
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O 0.375000 0.625000 0.625000 1 0.0
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O 0.500000 0.625000 0.500000 1 0.0
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O 0.625000 0.625000 0.375000 1 0.0
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O 0.750000 0.625000 0.250000 1 0.0
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O 0.875000 0.625000 0.125000 1 0.0
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O 0.125000 0.750000 0.750000 1 0.0
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O 0.250000 0.750000 0.625000 1 0.0
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O 0.375000 0.750000 0.500000 1 0.0
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O 0.500000 0.750000 0.375000 1 0.0
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O 0.625000 0.750000 0.250000 1 0.0
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O 0.750000 0.750000 0.125000 1 0.0
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O 0.875000 0.750000 0.000000 1 0.0
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O 0.125000 0.875000 0.625000 1 0.0
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O 0.250000 0.875000 0.500000 1 0.0
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O 0.375000 0.875000 0.375000 1 0.0
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O 0.500000 0.875000 0.250000 1 0.0
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O 0.625000 0.875000 0.125000 1 0.0
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O 0.750000 0.875000 0.000000 1 0.0
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O 0.875000 0.000000 0.250000 1 0.0
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O 0.875000 0.125000 0.125000 1 0.0
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O 0.875000 0.250000 0.000000 1 0.0
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O 0.000000 0.875000 0.250000 1 0.0
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O 0.125000 0.875000 0.125000 1 0.0
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O 0.250000 0.875000 0.000000 1 0.0
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O 0.750000 0.000000 0.875000 1 0.0
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O 0.875000 0.000000 0.750000 1 0.0
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O 0.000000 0.750000 0.875000 1 0.0
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O 0.000000 0.875000 0.750000 1 0.0
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O 0.875000 0.375000 0.875000 1 0.0
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O 0.750000 0.500000 0.875000 1 0.0
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O 0.875000 0.500000 0.750000 1 0.0
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O 0.625000 0.625000 0.875000 1 0.0
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O 0.750000 0.625000 0.750000 1 0.0
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O 0.875000 0.625000 0.625000 1 0.0
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O 0.500000 0.750000 0.875000 1 0.0
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O 0.625000 0.750000 0.750000 1 0.0
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O 0.750000 0.750000 0.625000 1 0.0
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O 0.875000 0.750000 0.500000 1 0.0
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O 0.375000 0.875000 0.875000 1 0.0
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O 0.500000 0.875000 0.750000 1 0.0
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O 0.625000 0.875000 0.625000 1 0.0
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O 0.750000 0.875000 0.500000 1 0.0
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O 0.875000 0.875000 0.375000 1 0.0
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O 0.875000 0.875000 0.875000 1 0.0
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Ni 0.000000 0.000000 0.000000 1 0.25
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Ni 0.000000 0.000000 0.500000 1 0.25
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Ni 0.125000 0.000000 0.375000 1 0.25
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Ni 0.250000 0.000000 0.250000 1 0.25
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Ni 0.000000 0.125000 0.375000 1 0.25
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Ni 0.125000 0.125000 0.250000 1 0.25
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Ni 0.250000 0.125000 0.125000 1 0.25
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Ni 0.000000 0.250000 0.250000 1 0.25
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Ni 0.125000 0.250000 0.125000 1 0.25
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Ni 0.250000 0.250000 0.000000 1 0.25
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Ni 0.375000 0.000000 0.125000 1 0.25
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Ni 0.375000 0.125000 0.000000 1 0.25
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Ni 0.000000 0.375000 0.125000 1 0.25
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Ni 0.125000 0.375000 0.000000 1 0.25
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Ni 0.125000 0.000000 0.875000 1 0.25
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Ni 0.250000 0.000000 0.750000 1 0.25
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Ni 0.375000 0.000000 0.625000 1 0.25
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Ni 0.500000 0.000000 0.500000 1 0.25
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Ni 0.000000 0.125000 0.875000 1 0.25
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Ni 0.125000 0.125000 0.750000 1 0.25
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Ni 0.250000 0.125000 0.625000 1 0.25
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Ni 0.375000 0.125000 0.500000 1 0.25
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|
Ni 0.500000 0.125000 0.375000 1 0.25
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Ni 0.000000 0.250000 0.750000 1 0.25
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Ni 0.125000 0.250000 0.625000 1 0.25
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Ni 0.250000 0.250000 0.500000 1 0.25
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Ni 0.375000 0.250000 0.375000 1 0.25
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Ni 0.500000 0.250000 0.250000 1 0.25
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Ni 0.000000 0.375000 0.625000 1 0.25
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Ni 0.250000 0.375000 0.375000 1 0.25
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Ni 0.375000 0.375000 0.250000 1 0.25
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Ni 0.500000 0.375000 0.125000 1 0.25
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Ni 0.000000 0.500000 0.500000 1 0.25
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Ni 0.125000 0.500000 0.375000 1 0.25
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Ni 0.250000 0.500000 0.250000 1 0.25
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Ni 0.375000 0.500000 0.125000 1 0.25
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Ni 0.500000 0.500000 0.000000 1 0.25
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Ni 0.500000 0.000000 0.000000 1 0.25
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Ni 0.000000 0.500000 0.000000 1 0.25
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Ni 0.625000 0.000000 0.375000 1 0.25
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Ni 0.625000 0.125000 0.250000 1 0.25
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Ni 0.625000 0.250000 0.125000 1 0.25
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Ni 0.625000 0.375000 0.000000 1 0.25
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Ni 0.000000 0.625000 0.375000 1 0.25
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Ni 0.125000 0.625000 0.250000 1 0.25
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Ni 0.250000 0.625000 0.125000 1 0.25
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Ni 0.375000 0.625000 0.000000 1 0.25
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Ni 0.625000 0.000000 0.875000 1 0.25
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Ni 0.750000 0.000000 0.750000 1 0.25
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Ni 0.500000 0.125000 0.875000 1 0.25
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Ni 0.625000 0.125000 0.750000 1 0.25
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Ni 0.750000 0.125000 0.625000 1 0.25
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Ni 0.375000 0.250000 0.875000 1 0.25
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Ni 0.500000 0.250000 0.750000 1 0.25
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Ni 0.625000 0.250000 0.625000 1 0.25
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Ni 0.750000 0.250000 0.500000 1 0.25
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Ni 0.250000 0.375000 0.875000 1 0.25
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Ni 0.375000 0.375000 0.750000 1 0.25
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Ni 0.500000 0.375000 0.625000 1 0.25
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Ni 0.625000 0.375000 0.500000 1 0.25
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Ni 0.750000 0.375000 0.375000 1 0.25
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Ni 0.125000 0.500000 0.875000 1 0.25
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Ni 0.250000 0.500000 0.750000 1 0.25
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Ni 0.375000 0.500000 0.625000 1 0.25
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Ni 0.500000 0.500000 0.500000 1 0.25
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Ni 0.625000 0.500000 0.375000 1 0.25
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Ni 0.750000 0.500000 0.250000 1 0.25
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Ni 0.000000 0.625000 0.875000 1 0.25
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Ni 0.125000 0.625000 0.750000 1 0.25
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Ni 0.250000 0.625000 0.625000 1 0.25
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Ni 0.375000 0.625000 0.500000 1 0.25
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Ni 0.500000 0.625000 0.375000 1 0.25
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Ni 0.625000 0.625000 0.250000 1 0.25
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Ni 0.750000 0.625000 0.125000 1 0.25
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Ni 0.000000 0.750000 0.750000 1 0.25
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Ni 0.125000 0.750000 0.625000 1 0.25
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Ni 0.250000 0.750000 0.500000 1 0.25
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Ni 0.375000 0.750000 0.375000 1 0.25
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Ni 0.500000 0.750000 0.250000 1 0.25
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Ni 0.625000 0.750000 0.125000 1 0.25
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Ni 0.750000 0.750000 0.000000 1 0.25
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Ni 0.750000 0.000000 0.250000 1 0.25
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Ni 0.750000 0.125000 0.125000 1 0.25
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Ni 0.750000 0.250000 0.000000 1 0.25
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Ni 0.000000 0.750000 0.250000 1 0.25
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Ni 0.125000 0.750000 0.125000 1 0.25
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Ni 0.250000 0.750000 0.000000 1 0.25
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Ni 0.875000 0.000000 0.625000 1 0.25
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Ni 0.875000 0.125000 0.500000 1 0.25
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Ni 0.875000 0.250000 0.375000 1 0.25
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Ni 0.875000 0.375000 0.250000 1 0.25
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Ni 0.875000 0.500000 0.125000 1 0.25
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Ni 0.875000 0.625000 0.000000 1 0.25
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Ni 0.000000 0.875000 0.625000 1 0.25
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Ni 0.125000 0.875000 0.500000 1 0.25
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Ni 0.250000 0.875000 0.375000 1 0.25
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Ni 0.375000 0.875000 0.250000 1 0.25
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Ni 0.500000 0.875000 0.125000 1 0.25
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Ni 0.625000 0.875000 0.000000 1 0.25
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Ni 0.875000 0.250000 0.875000 1 0.25
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Ni 0.750000 0.375000 0.875000 1 0.25
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Ni 0.875000 0.375000 0.750000 1 0.25
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Ni 0.625000 0.500000 0.875000 1 0.25
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Ni 0.750000 0.500000 0.750000 1 0.25
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Ni 0.875000 0.500000 0.625000 1 0.25
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Ni 0.500000 0.625000 0.875000 1 0.25
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Ni 0.625000 0.625000 0.750000 1 0.25
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Ni 0.750000 0.625000 0.625000 1 0.25
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Ni 0.875000 0.625000 0.500000 1 0.25
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Ni 0.375000 0.750000 0.875000 1 0.25
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Ni 0.500000 0.750000 0.750000 1 0.25
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Ni 0.625000 0.750000 0.625000 1 0.25
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Ni 0.750000 0.750000 0.500000 1 0.25
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Ni 0.875000 0.750000 0.375000 1 0.25
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Ni 0.250000 0.875000 0.875000 1 0.25
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Ni 0.375000 0.875000 0.750000 1 0.25
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Ni 0.500000 0.875000 0.625000 1 0.25
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Ni 0.625000 0.875000 0.500000 1 0.25
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Ni 0.750000 0.875000 0.375000 1 0.25
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Ni 0.875000 0.875000 0.250000 1 0.25
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Ni 0.875000 0.000000 0.125000 1 0.25
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Ni 0.875000 0.125000 0.000000 1 0.25
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Ni 0.000000 0.875000 0.125000 1 0.25
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Ni 0.125000 0.875000 0.000000 1 0.25
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Ni 0.875000 0.750000 0.875000 1 0.25
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Ni 0.750000 0.875000 0.875000 1 0.25
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Ni 0.875000 0.875000 0.750000 1 0.25
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Ni 0.125000 0.125000 0.000000 1 -0.25
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Ni 0.000000 0.000000 0.250000 1 -0.25
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Ni 0.125000 0.000000 0.125000 1 -0.25
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Ni 0.250000 0.000000 0.000000 1 -0.25
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Ni 0.000000 0.125000 0.125000 1 -0.25
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Ni 0.000000 0.250000 0.000000 1 -0.25
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Ni 0.125000 0.125000 0.500000 1 -0.25
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Ni 0.250000 0.125000 0.375000 1 -0.25
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Ni 0.375000 0.125000 0.250000 1 -0.25
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Ni 0.125000 0.250000 0.375000 1 -0.25
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Ni 0.250000 0.250000 0.250000 1 -0.25
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Ni 0.375000 0.250000 0.125000 1 -0.25
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Ni 0.125000 0.375000 0.250000 1 -0.25
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Ni 0.250000 0.375000 0.125000 1 -0.25
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Ni 0.375000 0.375000 0.000000 1 -0.25
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Ni 0.000000 0.000000 0.750000 1 -0.25
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Ni 0.125000 0.000000 0.625000 1 -0.25
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Ni 0.250000 0.000000 0.500000 1 -0.25
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Ni 0.375000 0.000000 0.375000 1 -0.25
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Ni 0.500000 0.000000 0.250000 1 -0.25
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Ni 0.000000 0.125000 0.625000 1 -0.25
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Ni 0.500000 0.125000 0.125000 1 -0.25
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Ni 0.000000 0.250000 0.500000 1 -0.25
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Ni 0.500000 0.250000 0.000000 1 -0.25
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Ni 0.000000 0.375000 0.375000 1 -0.25
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Ni 0.000000 0.500000 0.250000 1 -0.25
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Ni 0.125000 0.500000 0.125000 1 -0.25
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Ni 0.250000 0.500000 0.000000 1 -0.25
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Ni 0.250000 0.125000 0.875000 1 -0.25
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Ni 0.375000 0.125000 0.750000 1 -0.25
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Ni 0.500000 0.125000 0.625000 1 -0.25
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Ni 0.625000 0.125000 0.500000 1 -0.25
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Ni 0.125000 0.250000 0.875000 1 -0.25
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Ni 0.250000 0.250000 0.750000 1 -0.25
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Ni 0.375000 0.250000 0.625000 1 -0.25
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Ni 0.500000 0.250000 0.500000 1 -0.25
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Ni 0.625000 0.250000 0.375000 1 -0.25
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Ni 0.125000 0.375000 0.750000 1 -0.25
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Ni 0.250000 0.375000 0.625000 1 -0.25
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Ni 0.375000 0.375000 0.500000 1 -0.25
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Ni 0.500000 0.375000 0.375000 1 -0.25
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Ni 0.625000 0.375000 0.250000 1 -0.25
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Ni 0.125000 0.500000 0.625000 1 -0.25
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Ni 0.250000 0.500000 0.500000 1 -0.25
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Ni 0.375000 0.500000 0.375000 1 -0.25
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Ni 0.500000 0.500000 0.250000 1 -0.25
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Ni 0.625000 0.500000 0.125000 1 -0.25
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Ni 0.125000 0.625000 0.500000 1 -0.25
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Ni 0.250000 0.625000 0.375000 1 -0.25
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Ni 0.375000 0.625000 0.250000 1 -0.25
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Ni 0.500000 0.625000 0.125000 1 -0.25
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Ni 0.625000 0.625000 0.000000 1 -0.25
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Ni 0.625000 0.000000 0.125000 1 -0.25
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Ni 0.625000 0.125000 0.000000 1 -0.25
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Ni 0.000000 0.625000 0.125000 1 -0.25
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Ni 0.125000 0.625000 0.000000 1 -0.25
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Ni 0.375000 0.000000 0.875000 1 -0.25
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Ni 0.500000 0.000000 0.750000 1 -0.25
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Ni 0.625000 0.000000 0.625000 1 -0.25
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Ni 0.750000 0.000000 0.500000 1 -0.25
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Ni 0.750000 0.125000 0.375000 1 -0.25
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Ni 0.750000 0.250000 0.250000 1 -0.25
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Ni 0.000000 0.375000 0.875000 1 -0.25
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Ni 0.750000 0.375000 0.125000 1 -0.25
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Ni 0.000000 0.500000 0.750000 1 -0.25
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Ni 0.750000 0.500000 0.000000 1 -0.25
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Ni 0.000000 0.625000 0.625000 1 -0.25
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Ni 0.000000 0.750000 0.500000 1 -0.25
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Ni 0.125000 0.750000 0.375000 1 -0.25
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Ni 0.250000 0.750000 0.250000 1 -0.25
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Ni 0.375000 0.750000 0.125000 1 -0.25
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Ni 0.500000 0.750000 0.000000 1 -0.25
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Ni 0.750000 0.125000 0.875000 1 -0.25
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Ni 0.875000 0.125000 0.750000 1 -0.25
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Ni 0.625000 0.250000 0.875000 1 -0.25
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Ni 0.750000 0.250000 0.750000 1 -0.25
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Ni 0.875000 0.250000 0.625000 1 -0.25
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Ni 0.500000 0.375000 0.875000 1 -0.25
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Ni 0.625000 0.375000 0.750000 1 -0.25
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Ni 0.750000 0.375000 0.625000 1 -0.25
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Ni 0.875000 0.375000 0.500000 1 -0.25
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Ni 0.375000 0.500000 0.875000 1 -0.25
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Ni 0.500000 0.500000 0.750000 1 -0.25
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Ni 0.625000 0.500000 0.625000 1 -0.25
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Ni 0.750000 0.500000 0.500000 1 -0.25
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Ni 0.875000 0.500000 0.375000 1 -0.25
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Ni 0.250000 0.625000 0.875000 1 -0.25
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Ni 0.375000 0.625000 0.750000 1 -0.25
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Ni 0.500000 0.625000 0.625000 1 -0.25
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Ni 0.625000 0.625000 0.500000 1 -0.25
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Ni 0.750000 0.625000 0.375000 1 -0.25
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Ni 0.875000 0.625000 0.250000 1 -0.25
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Ni 0.125000 0.750000 0.875000 1 -0.25
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Ni 0.250000 0.750000 0.750000 1 -0.25
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Ni 0.375000 0.750000 0.625000 1 -0.25
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Ni 0.500000 0.750000 0.500000 1 -0.25
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Ni 0.625000 0.750000 0.375000 1 -0.25
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Ni 0.750000 0.750000 0.250000 1 -0.25
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Ni 0.875000 0.750000 0.125000 1 -0.25
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Ni 0.125000 0.875000 0.750000 1 -0.25
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Ni 0.250000 0.875000 0.625000 1 -0.25
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Ni 0.375000 0.875000 0.500000 1 -0.25
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Ni 0.500000 0.875000 0.375000 1 -0.25
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Ni 0.625000 0.875000 0.250000 1 -0.25
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Ni 0.750000 0.875000 0.125000 1 -0.25
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Ni 0.875000 0.875000 0.000000 1 -0.25
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Ni 0.750000 0.000000 0.000000 1 -0.25
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Ni 0.000000 0.750000 0.000000 1 -0.25
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Ni 0.875000 0.000000 0.375000 1 -0.25
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Ni 0.875000 0.125000 0.250000 1 -0.25
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Ni 0.875000 0.250000 0.125000 1 -0.25
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Ni 0.875000 0.375000 0.000000 1 -0.25
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Ni 0.000000 0.875000 0.375000 1 -0.25
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Ni 0.125000 0.875000 0.250000 1 -0.25
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Ni 0.250000 0.875000 0.125000 1 -0.25
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Ni 0.375000 0.875000 0.000000 1 -0.25
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Ni 0.875000 0.000000 0.875000 1 -0.25
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Ni 0.000000 0.875000 0.875000 1 -0.25
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Ni 0.875000 0.500000 0.875000 1 -0.25
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Ni 0.750000 0.625000 0.875000 1 -0.25
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Ni 0.875000 0.625000 0.750000 1 -0.25
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Ni 0.625000 0.750000 0.875000 1 -0.25
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Ni 0.750000 0.750000 0.750000 1 -0.25
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Ni 0.875000 0.750000 0.625000 1 -0.25
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Ni 0.500000 0.875000 0.875000 1 -0.25
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Ni 0.625000 0.875000 0.750000 1 -0.25
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Ni 0.750000 0.875000 0.625000 1 -0.25
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Ni 0.875000 0.875000 0.500000 1 -0.25
|
|
"
|