mirror of https://github.com/phonopy/phonopy.git
244 lines
8.0 KiB
YAML
244 lines
8.0 KiB
YAML
phonopy:
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version: 2.15.1
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calculator: abacus
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frequency_unit_conversion_factor: 21.490680
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symmetry_tolerance: 1.00000e-05
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configuration:
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atom_name: "Al"
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dim: "2 2 2"
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mesh: "8 8 8"
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primitive_axes: "0 1/2 1/2 1/2 0 1/2 1/2 1/2 0"
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band: "1 1 1 1/2 1/2 1 3/8 3/8 3/4 0 0 0 1/2 1/2 1/2"
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band_points: "21"
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band_connection: ".TRUE."
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calculator: "abacus"
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physical_unit:
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atomic_mass: "AMU"
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length: "au"
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force_constants: "eV/angstrom.au"
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space_group:
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type: "Fm-3m"
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number: 225
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Hall_symbol: "-F 4 2 3"
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primitive_matrix:
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- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
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- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
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- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
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supercell_matrix:
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- [ 2, 0, 0 ]
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- [ 0, 2, 0 ]
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- [ 0, 0, 2 ]
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primitive_cell:
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lattice:
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- [ 0.000000000000000, 3.821343698739000, 3.821343698739000 ] # a
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- [ 3.821343698739000, 0.000000000000000, 3.821343698739000 ] # b
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- [ 3.821343698739000, 3.821343698739000, 0.000000000000000 ] # c
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points:
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- symbol: Al # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 26.981539
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magnetic_moment: 0.00000000
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reciprocal_lattice: # without 2pi
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- [ -0.130844027498755, 0.130844027498755, 0.130844027498755 ] # a*
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- [ 0.130844027498755, -0.130844027498755, 0.130844027498755 ] # b*
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- [ 0.130844027498755, 0.130844027498755, -0.130844027498755 ] # c*
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unit_cell:
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lattice:
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- [ 7.642687397478000, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 7.642687397478000, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 7.642687397478000 ] # c
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points:
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- symbol: Al # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 2
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 3
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 4
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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supercell:
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lattice:
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- [ 15.285374794956001, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 15.285374794956001, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 15.285374794956001 ] # c
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points:
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- symbol: Al # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 2
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 3
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 4
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 5
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 6
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 7
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 8
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 9
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coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 10
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coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 11
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coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 12
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coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 13
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coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 14
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coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 15
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coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 16
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coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 17
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coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 18
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coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 19
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coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 20
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coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 21
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coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 22
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coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 23
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coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 24
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coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 25
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coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 26
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coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 27
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coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 28
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coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 29
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coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 30
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coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 31
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coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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- symbol: Al # 32
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coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ]
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mass: 26.981539
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reduced_to: 1
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magnetic_moment: 0.00000000
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