job: Dolomite (CRYSTAL23 PBE0)
natom:  10
formula_units: 1
mode_continuity: assumed
supercell:
- [       3,       0,       0 ]
- [       0,       3,       0 ]
- [       0,       0,       3 ]
structure:
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  orientation: crystal
  reference_index: 0
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    metadata:
      source_label: wavefunction cell
      reference_label: initial primitive
      reconstruction_status: exact
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  normalization:
    basis: primitive
    source_basis: wavefunction_supercell
    expansion_matrix:
    - - 3
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    - - 0
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    - - 0
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    repetitions: 27
    source_atoms: 270
    normalized_atoms: 10
  metadata:
    interface: combined-volume-series
    source_count: 7
  symmetry:
    space_group_number: 148
    international_symbol: R-3
    hall_number: 436
    hall_symbol: -R 3
    choice: H
    point_group: '-3'
    symprec: 1.0e-05
    angle_tolerance: -1.0
    equivalent_atoms:
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    transformation_matrix:
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    origin_shift:
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  transformations:
    primitive_to_crystallographic:
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  reconstruction:
  - status: exact
    source_atoms: 270
    reconstructed_atoms: 10
    expected_repetitions: 27
    minimum_replica_count: 27
    maximum_replica_count: 27
    maximum_translation_residual_angstrom: 1.6117293802467871e-12
    rms_translation_residual_angstrom: 6.647764918691495e-13
    message: Translational copies are equivalent within numerical tolerance.
  - status: exact
    source_atoms: 270
    reconstructed_atoms: 10
    expected_repetitions: 27
    minimum_replica_count: 27
    maximum_replica_count: 27
    maximum_translation_residual_angstrom: 1.7022966215640696e-12
    rms_translation_residual_angstrom: 7.911010223927424e-13
    message: Translational copies are equivalent within numerical tolerance.
  - status: exact
    source_atoms: 270
    reconstructed_atoms: 10
    expected_repetitions: 27
    minimum_replica_count: 27
    maximum_replica_count: 27
    maximum_translation_residual_angstrom: 1.6373886157076798e-12
    rms_translation_residual_angstrom: 7.593509200191099e-13
    message: Translational copies are equivalent within numerical tolerance.
  - status: exact
    source_atoms: 270
    reconstructed_atoms: 10
    expected_repetitions: 27
    minimum_replica_count: 27
    maximum_replica_count: 27
    maximum_translation_residual_angstrom: 1.7371025377904692e-12
    rms_translation_residual_angstrom: 7.330120031614242e-13
    message: Translational copies are equivalent within numerical tolerance.
  - status: exact
    source_atoms: 270
    reconstructed_atoms: 10
    expected_repetitions: 27
    minimum_replica_count: 27
    maximum_replica_count: 27
    maximum_translation_residual_angstrom: 1.6689712208336112e-12
    rms_translation_residual_angstrom: 7.059393955208717e-13
    message: Translational copies are equivalent within numerical tolerance.
  - status: exact
    source_atoms: 270
    reconstructed_atoms: 10
    expected_repetitions: 27
    minimum_replica_count: 27
    maximum_replica_count: 27
    maximum_translation_residual_angstrom: 1.6919531337927646e-12
    rms_translation_residual_angstrom: 7.208124051404873e-13
    message: Translational copies are equivalent within numerical tolerance.
  - status: exact
    source_atoms: 270
    reconstructed_atoms: 10
    expected_repetitions: 27
    minimum_replica_count: 27
    maximum_replica_count: 27
    maximum_translation_residual_angstrom: 1.4882856911463614e-12
    rms_translation_residual_angstrom: 6.488555530757433e-13
    message: Translational copies are equivalent within numerical tolerance.
q_position_source: crystal-dispersion-table
q_position_convention: fractional primitive reciprocal coordinates
qpoints: 27
volume: [     107.81760943,     101.15983732,     110.78875710,     104.31783865,      98.08671324,     117.48820612,      95.16641355 ]
energy: [ -1.405091312012E+03, -1.405086418442E+03, -1.405090601505E+03, -1.405090106341E+03, -1.405080224425E+03, -1.405083420146E+03, -1.405071816663E+03 ]
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  - # 10
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  - # 11
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  - # 15
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  - # 23
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  - # 24
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  - # 24
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  - # 26
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  - # 23
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  - # 26
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  - # 30
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  - # 13
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  - # 14
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  - # 17
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  - # 18
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  - # 19
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  - # 20
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  - # 23
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  - # 24
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  - # 25
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  - # 26
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  - # 28
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  - # 10
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  - # 11
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  - # 14
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  - # 23
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  - # 24
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  - # 25
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  - # 26
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  - # 27
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  - # 28
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  - # 14
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  - # 15
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  - # 24
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  - # 26
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  - # 28
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  - # 30
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  - # 18
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  - # 22
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  - # 23
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  - # 24
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  - # 25
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  - # 26
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  - # 27
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  - # 28
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  - # 30
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  - # 5
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  - # 9
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  - # 10
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  - # 11
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  - # 13
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  - # 14
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  - # 15
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  - # 16
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  - # 18
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  - # 20
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  - # 22
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  - # 23
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  - # 24
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  - # 25
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  - # 26
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  - # 27
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  - # 28
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  - # 29
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  - # 30
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  - # 3
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  - # 4
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  - # 5
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  - # 6
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  - # 7
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  - # 8
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  - # 9
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  - # 10
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  - # 11
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  - # 12
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  - # 13
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  - # 14
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  - # 15
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  - # 16
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  - # 17
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  - # 18
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  - # 19
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  - # 20
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  - # 21
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  - # 22
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  - # 23
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  - # 24
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  - # 25
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  - # 26
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  - # 27
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  - # 28
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  - # 29
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  - # 30
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  - # 3
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  - # 4
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  - # 5
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  - # 6
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  - # 7
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  - # 8
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  - # 9
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  - # 10
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  - # 11
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  - # 12
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  - # 13
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  - # 14
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  - # 15
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  - # 16
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  - # 17
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  - # 18
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  - # 19
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  - # 20
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  - # 21
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  - # 22
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  - # 23
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  - # 24
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  - # 25
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  - # 26
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  - # 27
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  - # 28
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  - # 29
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  - # 30
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  - # 3
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  - # 4
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  - # 5
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  - # 6
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  - # 7
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  - # 8
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  - # 9
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  - # 10
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  - # 11
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  - # 12
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  - # 13
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  - # 14
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  - # 15
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  - # 16
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  - # 17
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  - # 18
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  - # 19
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  - # 20
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  - # 21
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  - # 22
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  - # 23
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  - # 24
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  - # 25
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  - # 26
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  - # 27
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  - # 28
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  - # 29
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  - # 30
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  - # 3
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  - # 4
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  - # 5
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  - # 6
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  - # 7
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  - # 8
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  - # 9
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  - # 10
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  - # 11
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  - # 12
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  - # 13
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  - # 14
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  - # 15
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  - # 16
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  - # 17
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  - # 18
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  - # 19
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  - # 20
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  - # 21
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  - # 22
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  - # 23
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  - # 24
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  - # 25
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  - # 26
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  - # 27
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  - # 28
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  - # 29
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  - # 30
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  weight: 1
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  - # 2
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  - # 6
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  - # 10
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  - # 11
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  - # 24
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  - # 26
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  - # 27
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  - # 30
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  - # 10
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  - # 11
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  - # 15
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  - # 16
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  - # 24
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  - # 26
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  - # 26
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  - # 23
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  - # 26
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  - # 23
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  - # 26
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  - # 27
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  - # 28
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  - # 30
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  - # 13
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  - # 14
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  - # 18
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  - # 19
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  - # 24
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  - # 25
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  - # 26
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  - # 10
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  - # 14
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  - # 18
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  - # 24
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  - # 26
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  - # 30
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  - # 18
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  - # 23
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  - # 25
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  - # 26
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  - # 28
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  - # 30
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  - # 14
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  - # 23
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  - # 24
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  - # 25
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  - # 26
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  - # 27
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  - # 28
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  - # 29
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  - # 30
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  - # 5
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  - # 10
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  - # 11
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  - # 12
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  - # 13
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  - # 14
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  - # 15
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  - # 16
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  - # 17
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  - # 18
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  - # 19
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  - # 20
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  - # 21
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  - # 22
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  - # 23
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  - # 24
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  - # 25
    frequency: [  1122.8689000000,  1146.3008000000,  1113.8338000000,  1134.6723000000,  1159.1043000000,  1095.8685000000,  1172.1690000000 ]
  - # 26
    frequency: [  1123.7333000000,  1147.7008000000,  1114.3820000000,  1135.7011000000,  1160.9069000000,  1096.2493000000,  1174.4087000000 ]
  - # 27
    frequency: [  1461.1107000000,  1491.1509000000,  1449.1761000000,  1476.1088000000,  1507.2252000000,  1426.2371000000,  1524.1923000000 ]
  - # 28
    frequency: [  1461.1107000000,  1491.1509000000,  1449.1761000000,  1476.1088000000,  1507.2252000000,  1426.2371000000,  1524.1923000000 ]
  - # 29
    frequency: [  1482.1551000000,  1514.9741000000,  1469.4892000000,  1498.7551000000,  1532.5415000000,  1444.7939000000,  1550.5790000000 ]
  - # 30
    frequency: [  1482.1551000000,  1514.9741000000,  1469.4892000000,  1498.7551000000,  1532.5415000000,  1444.7939000000,  1550.5790000000 ]
