mirror of https://github.com/phonopy/phono3py.git
3938 lines
173 KiB
YAML
3938 lines
173 KiB
YAML
phono3py:
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version: 2.0.0
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frequency_unit_conversion_factor: 15.633302
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symmetry_tolerance: 1.00000e-05
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configuration:
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cell_filename: "POSCAR-unitcell"
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create_displacements: ".true."
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dim: "3 3 2"
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dim_fc2: "5 5 3"
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physical_unit:
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atomic_mass: "AMU"
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length: "angstrom"
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space_group:
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type: "P6_3mc"
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number: 186
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Hall_symbol: "P 6c -2c"
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|
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supercell_matrix:
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- [ 3, 0, 0 ]
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- [ 0, 3, 0 ]
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- [ 0, 0, 2 ]
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|
|
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primitive_cell:
|
|
lattice:
|
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- [ 3.110999999491908, 0.000000000000000, 0.000000000000000 ] # a
|
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- [ -1.555499999745954, 2.694205030733368, 0.000000000000000 ] # b
|
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- [ 0.000000000000000, 0.000000000000000, 4.978000000000000 ] # c
|
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points:
|
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- symbol: Al # 1
|
|
coordinates: [ 0.333333333333333, 0.666666666666667, 0.000948820000000 ]
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mass: 26.981539
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- symbol: Al # 2
|
|
coordinates: [ 0.666666666666667, 0.333333333333333, 0.500948820000000 ]
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mass: 26.981539
|
|
- symbol: N # 3
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|
coordinates: [ 0.333333333333333, 0.666666666666667, 0.619051180000000 ]
|
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mass: 14.006700
|
|
- symbol: N # 4
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coordinates: [ 0.666666666666667, 0.333333333333333, 0.119051180000000 ]
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mass: 14.006700
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|
reciprocal_lattice: # without 2pi
|
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- [ 0.321440051482906, 0.185583500251983, 0.000000000000000 ] # a*
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- [ 0.000000000000000, 0.371167000503966, 0.000000000000000 ] # b*
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- [ 0.000000000000000, 0.000000000000000, 0.200883889112093 ] # c*
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|
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unit_cell:
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lattice:
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- [ 3.110999999491908, 0.000000000000000, 0.000000000000000 ] # a
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- [ -1.555499999745954, 2.694205030733368, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 4.978000000000000 ] # c
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points:
|
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- symbol: Al # 1
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|
coordinates: [ 0.333333333333333, 0.666666666666667, 0.000948820000000 ]
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mass: 26.981539
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reduced_to: 1
|
|
- symbol: Al # 2
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coordinates: [ 0.666666666666667, 0.333333333333333, 0.500948820000000 ]
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mass: 26.981539
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reduced_to: 2
|
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- symbol: N # 3
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coordinates: [ 0.333333333333333, 0.666666666666667, 0.619051180000000 ]
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mass: 14.006700
|
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reduced_to: 3
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- symbol: N # 4
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coordinates: [ 0.666666666666667, 0.333333333333333, 0.119051180000000 ]
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mass: 14.006700
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reduced_to: 4
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|
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supercell:
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lattice:
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- [ 9.332999998475724, 0.000000000000000, 0.000000000000000 ] # a
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- [ -4.666499999237862, 8.082615092200104, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 9.956000000000000 ] # c
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points:
|
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- symbol: Al # 1
|
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coordinates: [ 0.111111111111111, 0.222222222222222, 0.000474410000000 ]
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mass: 26.981539
|
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reduced_to: 1
|
|
- symbol: Al # 2
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|
coordinates: [ 0.444444444444444, 0.222222222222222, 0.000474410000000 ]
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mass: 26.981539
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reduced_to: 1
|
|
- symbol: Al # 3
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|
coordinates: [ 0.777777777777778, 0.222222222222222, 0.000474410000000 ]
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mass: 26.981539
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reduced_to: 1
|
|
- symbol: Al # 4
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coordinates: [ 0.111111111111111, 0.555555555555555, 0.000474410000000 ]
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mass: 26.981539
|
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reduced_to: 1
|
|
- symbol: Al # 5
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|
coordinates: [ 0.444444444444444, 0.555555555555555, 0.000474410000000 ]
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mass: 26.981539
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reduced_to: 1
|
|
- symbol: Al # 6
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coordinates: [ 0.777777777777778, 0.555555555555555, 0.000474410000000 ]
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mass: 26.981539
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reduced_to: 1
|
|
- symbol: Al # 7
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coordinates: [ 0.111111111111111, 0.888888888888889, 0.000474410000000 ]
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mass: 26.981539
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reduced_to: 1
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- symbol: Al # 8
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coordinates: [ 0.444444444444444, 0.888888888888889, 0.000474410000000 ]
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mass: 26.981539
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reduced_to: 1
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- symbol: Al # 9
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coordinates: [ 0.777777777777778, 0.888888888888889, 0.000474410000000 ]
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mass: 26.981539
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reduced_to: 1
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- symbol: Al # 10
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coordinates: [ 0.111111111111111, 0.222222222222222, 0.500474410000000 ]
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mass: 26.981539
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reduced_to: 1
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- symbol: Al # 11
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coordinates: [ 0.444444444444444, 0.222222222222222, 0.500474410000000 ]
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mass: 26.981539
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reduced_to: 1
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- symbol: Al # 12
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coordinates: [ 0.777777777777778, 0.222222222222222, 0.500474410000000 ]
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mass: 26.981539
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reduced_to: 1
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- symbol: Al # 13
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coordinates: [ 0.111111111111111, 0.555555555555555, 0.500474410000000 ]
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mass: 26.981539
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reduced_to: 1
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- symbol: Al # 14
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coordinates: [ 0.444444444444444, 0.555555555555555, 0.500474410000000 ]
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mass: 26.981539
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reduced_to: 1
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- symbol: Al # 15
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coordinates: [ 0.777777777777778, 0.555555555555555, 0.500474410000000 ]
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mass: 26.981539
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reduced_to: 1
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- symbol: Al # 16
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coordinates: [ 0.111111111111111, 0.888888888888889, 0.500474410000000 ]
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mass: 26.981539
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reduced_to: 1
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- symbol: Al # 17
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coordinates: [ 0.444444444444444, 0.888888888888889, 0.500474410000000 ]
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mass: 26.981539
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reduced_to: 1
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- symbol: Al # 18
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coordinates: [ 0.777777777777778, 0.888888888888889, 0.500474410000000 ]
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mass: 26.981539
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reduced_to: 1
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- symbol: Al # 19
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coordinates: [ 0.222222222222222, 0.111111111111111, 0.250474410000000 ]
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mass: 26.981539
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reduced_to: 19
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- symbol: Al # 20
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coordinates: [ 0.555555555555556, 0.111111111111111, 0.250474410000000 ]
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mass: 26.981539
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reduced_to: 19
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- symbol: Al # 21
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coordinates: [ 0.888888888888889, 0.111111111111111, 0.250474410000000 ]
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mass: 26.981539
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reduced_to: 19
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- symbol: Al # 22
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coordinates: [ 0.222222222222222, 0.444444444444444, 0.250474410000000 ]
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mass: 26.981539
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reduced_to: 19
|
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- symbol: Al # 23
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coordinates: [ 0.555555555555556, 0.444444444444444, 0.250474410000000 ]
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mass: 26.981539
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reduced_to: 19
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- symbol: Al # 24
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coordinates: [ 0.888888888888889, 0.444444444444444, 0.250474410000000 ]
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mass: 26.981539
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reduced_to: 19
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- symbol: Al # 25
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coordinates: [ 0.222222222222222, 0.777777777777778, 0.250474410000000 ]
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mass: 26.981539
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reduced_to: 19
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- symbol: Al # 26
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coordinates: [ 0.555555555555556, 0.777777777777778, 0.250474410000000 ]
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mass: 26.981539
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reduced_to: 19
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|
- symbol: Al # 27
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coordinates: [ 0.888888888888889, 0.777777777777778, 0.250474410000000 ]
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mass: 26.981539
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reduced_to: 19
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|
- symbol: Al # 28
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coordinates: [ 0.222222222222222, 0.111111111111111, 0.750474410000000 ]
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mass: 26.981539
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reduced_to: 19
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- symbol: Al # 29
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coordinates: [ 0.555555555555556, 0.111111111111111, 0.750474410000000 ]
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mass: 26.981539
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reduced_to: 19
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- symbol: Al # 30
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coordinates: [ 0.888888888888889, 0.111111111111111, 0.750474410000000 ]
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mass: 26.981539
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reduced_to: 19
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- symbol: Al # 31
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coordinates: [ 0.222222222222222, 0.444444444444444, 0.750474410000000 ]
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mass: 26.981539
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reduced_to: 19
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- symbol: Al # 32
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coordinates: [ 0.555555555555556, 0.444444444444444, 0.750474410000000 ]
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mass: 26.981539
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reduced_to: 19
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- symbol: Al # 33
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coordinates: [ 0.888888888888889, 0.444444444444444, 0.750474410000000 ]
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mass: 26.981539
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reduced_to: 19
|
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- symbol: Al # 34
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coordinates: [ 0.222222222222222, 0.777777777777778, 0.750474410000000 ]
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mass: 26.981539
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reduced_to: 19
|
|
- symbol: Al # 35
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coordinates: [ 0.555555555555556, 0.777777777777778, 0.750474410000000 ]
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mass: 26.981539
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reduced_to: 19
|
|
- symbol: Al # 36
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coordinates: [ 0.888888888888889, 0.777777777777778, 0.750474410000000 ]
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mass: 26.981539
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reduced_to: 19
|
|
- symbol: N # 37
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coordinates: [ 0.111111111111111, 0.222222222222222, 0.309525590000000 ]
|
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mass: 14.006700
|
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reduced_to: 37
|
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- symbol: N # 38
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coordinates: [ 0.444444444444444, 0.222222222222222, 0.309525590000000 ]
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mass: 14.006700
|
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reduced_to: 37
|
|
- symbol: N # 39
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coordinates: [ 0.777777777777778, 0.222222222222222, 0.309525590000000 ]
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mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 40
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|
coordinates: [ 0.111111111111111, 0.555555555555555, 0.309525590000000 ]
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mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 41
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|
coordinates: [ 0.444444444444444, 0.555555555555555, 0.309525590000000 ]
|
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mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 42
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|
coordinates: [ 0.777777777777778, 0.555555555555555, 0.309525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 43
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|
coordinates: [ 0.111111111111111, 0.888888888888889, 0.309525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 44
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|
coordinates: [ 0.444444444444444, 0.888888888888889, 0.309525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 45
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|
coordinates: [ 0.777777777777778, 0.888888888888889, 0.309525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 46
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|
coordinates: [ 0.111111111111111, 0.222222222222222, 0.809525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 47
|
|
coordinates: [ 0.444444444444444, 0.222222222222222, 0.809525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 48
|
|
coordinates: [ 0.777777777777778, 0.222222222222222, 0.809525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 49
|
|
coordinates: [ 0.111111111111111, 0.555555555555555, 0.809525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 50
|
|
coordinates: [ 0.444444444444444, 0.555555555555555, 0.809525590000000 ]
|
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mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 51
|
|
coordinates: [ 0.777777777777778, 0.555555555555555, 0.809525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 52
|
|
coordinates: [ 0.111111111111111, 0.888888888888889, 0.809525590000000 ]
|
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mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 53
|
|
coordinates: [ 0.444444444444444, 0.888888888888889, 0.809525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 54
|
|
coordinates: [ 0.777777777777778, 0.888888888888889, 0.809525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 37
|
|
- symbol: N # 55
|
|
coordinates: [ 0.222222222222222, 0.111111111111111, 0.059525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 56
|
|
coordinates: [ 0.555555555555556, 0.111111111111111, 0.059525590000000 ]
|
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mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 57
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|
coordinates: [ 0.888888888888889, 0.111111111111111, 0.059525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 58
|
|
coordinates: [ 0.222222222222222, 0.444444444444444, 0.059525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 59
|
|
coordinates: [ 0.555555555555556, 0.444444444444444, 0.059525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 60
|
|
coordinates: [ 0.888888888888889, 0.444444444444444, 0.059525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 61
|
|
coordinates: [ 0.222222222222222, 0.777777777777778, 0.059525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 62
|
|
coordinates: [ 0.555555555555556, 0.777777777777778, 0.059525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 63
|
|
coordinates: [ 0.888888888888889, 0.777777777777778, 0.059525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 64
|
|
coordinates: [ 0.222222222222222, 0.111111111111111, 0.559525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 65
|
|
coordinates: [ 0.555555555555556, 0.111111111111111, 0.559525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 66
|
|
coordinates: [ 0.888888888888889, 0.111111111111111, 0.559525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 67
|
|
coordinates: [ 0.222222222222222, 0.444444444444444, 0.559525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 68
|
|
coordinates: [ 0.555555555555556, 0.444444444444444, 0.559525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 69
|
|
coordinates: [ 0.888888888888889, 0.444444444444444, 0.559525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 70
|
|
coordinates: [ 0.222222222222222, 0.777777777777778, 0.559525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 71
|
|
coordinates: [ 0.555555555555556, 0.777777777777778, 0.559525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
- symbol: N # 72
|
|
coordinates: [ 0.888888888888889, 0.777777777777778, 0.559525590000000 ]
|
|
mass: 14.006700
|
|
reduced_to: 55
|
|
|
|
phonon_supercell_matrix:
|
|
- [ 5, 0, 0 ]
|
|
- [ 0, 5, 0 ]
|
|
- [ 0, 0, 3 ]
|
|
|
|
phonon_primitive_cell:
|
|
lattice:
|
|
- [ 3.110999999491908, 0.000000000000000, 0.000000000000000 ] # a
|
|
- [ -1.555499999745954, 2.694205030733368, 0.000000000000000 ] # b
|
|
- [ 0.000000000000000, 0.000000000000000, 4.978000000000000 ] # c
|
|
points:
|
|
- symbol: Al # 1
|
|
coordinates: [ 0.333333333333333, 0.666666666666667, 0.000948820000000 ]
|
|
mass: 26.981539
|
|
- symbol: Al # 2
|
|
coordinates: [ 0.666666666666667, 0.333333333333333, 0.500948820000000 ]
|
|
mass: 26.981539
|
|
- symbol: N # 3
|
|
coordinates: [ 0.333333333333333, 0.666666666666667, 0.619051180000000 ]
|
|
mass: 14.006700
|
|
- symbol: N # 4
|
|
coordinates: [ 0.666666666666667, 0.333333333333333, 0.119051180000000 ]
|
|
mass: 14.006700
|
|
reciprocal_lattice: # without 2pi
|
|
- [ 0.321440051482906, 0.185583500251983, 0.000000000000000 ] # a*
|
|
- [ 0.000000000000000, 0.371167000503966, 0.000000000000000 ] # b*
|
|
- [ 0.000000000000000, 0.000000000000000, 0.200883889112093 ] # c*
|
|
|
|
phonon_supercell:
|
|
lattice:
|
|
- [ 15.554999997459539, 0.000000000000000, 0.000000000000000 ] # a
|
|
- [ -7.777499998729770, 13.471025153666840, 0.000000000000000 ] # b
|
|
- [ 0.000000000000000, 0.000000000000000, 14.933999999999999 ] # c
|
|
points:
|
|
- symbol: Al # 1
|
|
coordinates: [ 0.066666666666667, 0.133333333333333, 0.000316273333333 ]
|
|
mass: 26.981539
|
|
reduced_to: 1
|
|
- symbol: Al # 2
|
|
coordinates: [ 0.266666666666667, 0.133333333333333, 0.000316273333333 ]
|
|
mass: 26.981539
|
|
reduced_to: 1
|
|
- symbol: Al # 3
|
|
coordinates: [ 0.466666666666667, 0.133333333333333, 0.000316273333333 ]
|
|
mass: 26.981539
|
|
reduced_to: 1
|
|
- symbol: Al # 4
|
|
coordinates: [ 0.666666666666667, 0.133333333333333, 0.000316273333333 ]
|
|
mass: 26.981539
|
|
reduced_to: 1
|
|
- symbol: Al # 5
|
|
coordinates: [ 0.866666666666667, 0.133333333333333, 0.000316273333333 ]
|
|
mass: 26.981539
|
|
reduced_to: 1
|
|
- symbol: Al # 6
|
|
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|
|
mass: 26.981539
|
|
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|
|
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|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
|
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|
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|
|
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|
|
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|
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|
|
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|
|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
- symbol: Al # 102
|
|
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|
|
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|
|
reduced_to: 76
|
|
- symbol: Al # 103
|
|
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|
|
mass: 26.981539
|
|
reduced_to: 76
|
|
- symbol: Al # 104
|
|
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|
|
mass: 26.981539
|
|
reduced_to: 76
|
|
- symbol: Al # 105
|
|
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|
|
mass: 26.981539
|
|
reduced_to: 76
|
|
- symbol: Al # 106
|
|
coordinates: [ 0.133333333333333, 0.266666666666667, 0.500316273333333 ]
|
|
mass: 26.981539
|
|
reduced_to: 76
|
|
- symbol: Al # 107
|
|
coordinates: [ 0.333333333333333, 0.266666666666667, 0.500316273333333 ]
|
|
mass: 26.981539
|
|
reduced_to: 76
|
|
- symbol: Al # 108
|
|
coordinates: [ 0.533333333333333, 0.266666666666667, 0.500316273333333 ]
|
|
mass: 26.981539
|
|
reduced_to: 76
|
|
- symbol: Al # 109
|
|
coordinates: [ 0.733333333333333, 0.266666666666667, 0.500316273333333 ]
|
|
mass: 26.981539
|
|
reduced_to: 76
|
|
- symbol: Al # 110
|
|
coordinates: [ 0.933333333333333, 0.266666666666667, 0.500316273333333 ]
|
|
mass: 26.981539
|
|
reduced_to: 76
|
|
- symbol: Al # 111
|
|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
|
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|
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|
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|
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|
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|
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|
|
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|
|
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|
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|
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|
|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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- symbol: N # 211
|
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|
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|
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|
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|
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|
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|
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|
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- symbol: N # 213
|
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|
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|
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|
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- symbol: N # 214
|
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|
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|
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|
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- symbol: N # 215
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|
|
- [ -0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
- [ 0.0000000000000000, 0.0000000000000000, 0.0300000000000000 ]
|
|
- [ 0.0000000000000000, 0.0000000000000000, -0.0300000000000000 ]
|
|
displacement_ids: [ 1231, 1232, 1233, 1234 ]
|
|
- atom: 56
|
|
pair_distance: 5.36450091
|
|
displacements:
|
|
- [ -0.0150000000000000, 0.0259807621135332, 0.0000000000000000 ]
|
|
- [ 0.0150000000000000, -0.0259807621135332, 0.0000000000000000 ]
|
|
- [ 0.0000000000000000, 0.0000000000000000, 0.0300000000000000 ]
|
|
- [ 0.0000000000000000, 0.0000000000000000, -0.0300000000000000 ]
|
|
displacement_ids: [ 1235, 1236, 1237, 1238 ]
|
|
- atom: 59
|
|
pair_distance: 4.37030308
|
|
displacements:
|
|
- [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
- [ -0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
- [ 0.0000000000000000, 0.0000000000000000, 0.0300000000000000 ]
|
|
- [ 0.0000000000000000, 0.0000000000000000, -0.0300000000000000 ]
|
|
displacement_ids: [ 1239, 1240, 1241, 1242 ]
|
|
- atom: 64
|
|
pair_distance: 3.06940190
|
|
displacements:
|
|
- [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
- [ -0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
- [ 0.0000000000000000, 0.0000000000000000, 0.0300000000000000 ]
|
|
- [ 0.0000000000000000, 0.0000000000000000, -0.0300000000000000 ]
|
|
displacement_ids: [ 1243, 1244, 1245, 1246 ]
|
|
- atom: 65
|
|
pair_distance: 5.36450091
|
|
displacements:
|
|
- [ -0.0150000000000000, 0.0259807621135332, 0.0000000000000000 ]
|
|
- [ 0.0150000000000000, -0.0259807621135332, 0.0000000000000000 ]
|
|
- [ 0.0000000000000000, 0.0000000000000000, 0.0300000000000000 ]
|
|
- [ 0.0000000000000000, 0.0000000000000000, -0.0300000000000000 ]
|
|
displacement_ids: [ 1247, 1248, 1249, 1250 ]
|
|
- atom: 68
|
|
pair_distance: 4.37030308
|
|
displacements:
|
|
- [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
- [ -0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
- [ 0.0000000000000000, 0.0000000000000000, 0.0300000000000000 ]
|
|
- [ 0.0000000000000000, 0.0000000000000000, -0.0300000000000000 ]
|
|
displacement_ids: [ 1251, 1252, 1253, 1254 ]
|
|
|
|
displacement_pair_info:
|
|
number_of_singles: 6
|
|
number_of_pairs: 1248
|
|
duplicated_supercell_ids: # 0 means perfect supercell
|
|
- [ 631, 223 ]
|
|
- [ 8, 0 ]
|
|
- [ 848, 0 ]
|