mirror of https://github.com/phonopy/phonopy.git
294 lines
9.8 KiB
YAML
294 lines
9.8 KiB
YAML
phonopy:
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version: 2.7.0
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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: "2 2 2"
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physical_unit:
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atomic_mass: "AMU"
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length: "angstrom"
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force_constants: "eV/angstrom^2"
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space_group:
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type: "P4_2/mnm"
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number: 136
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Hall_symbol: "-P 4n 2n"
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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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- [ 4.044448119547583, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 4.044448119547583, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 2.621167988720284 ] # c
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points:
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- symbol: Si # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 28.085500
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- symbol: Si # 2
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 28.085500
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- symbol: O # 3
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coordinates: [ 0.303008233732638, 0.303008233732638, 0.000000000000000 ]
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mass: 15.999400
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- symbol: O # 4
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coordinates: [ 0.696991766267362, 0.696991766267362, 0.000000000000000 ]
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mass: 15.999400
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- symbol: O # 5
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coordinates: [ 0.196991766267362, 0.803008233732638, 0.500000000000000 ]
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mass: 15.999400
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- symbol: O # 6
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coordinates: [ 0.803008233732638, 0.196991766267362, 0.500000000000000 ]
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mass: 15.999400
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reciprocal_lattice: # without 2pi
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- [ 0.247252522579486, 0.000000000000000, 0.000000000000000 ] # a*
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- [ 0.000000000000000, 0.247252522579486, 0.000000000000000 ] # b*
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- [ 0.000000000000000, 0.000000000000000, 0.381509313521040 ] # c*
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unit_cell:
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lattice:
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- [ 4.044448119547583, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 4.044448119547583, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 2.621167988720284 ] # c
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points:
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- symbol: Si # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 2
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 28.085500
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reduced_to: 2
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- symbol: O # 3
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coordinates: [ 0.303008233732638, 0.303008233732638, 0.000000000000000 ]
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mass: 15.999400
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reduced_to: 3
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- symbol: O # 4
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coordinates: [ 0.696991766267362, 0.696991766267362, 0.000000000000000 ]
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mass: 15.999400
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reduced_to: 4
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- symbol: O # 5
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coordinates: [ 0.196991766267362, 0.803008233732638, 0.500000000000000 ]
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mass: 15.999400
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reduced_to: 5
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- symbol: O # 6
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coordinates: [ 0.803008233732638, 0.196991766267362, 0.500000000000000 ]
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mass: 15.999400
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reduced_to: 6
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supercell:
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lattice:
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- [ 8.088896239095165, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 8.088896239095165, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 5.242335977440567 ] # c
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points:
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- symbol: Si # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 2
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 3
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 4
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 5
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 6
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 7
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coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 8
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coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 9
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coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ]
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mass: 28.085500
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reduced_to: 9
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- symbol: Si # 10
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coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ]
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mass: 28.085500
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reduced_to: 9
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- symbol: Si # 11
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coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ]
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mass: 28.085500
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reduced_to: 9
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- symbol: Si # 12
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coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ]
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mass: 28.085500
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reduced_to: 9
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- symbol: Si # 13
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coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ]
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mass: 28.085500
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reduced_to: 9
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- symbol: Si # 14
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coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ]
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mass: 28.085500
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reduced_to: 9
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- symbol: Si # 15
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coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ]
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mass: 28.085500
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reduced_to: 9
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- symbol: Si # 16
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coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ]
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mass: 28.085500
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reduced_to: 9
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- symbol: O # 17
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coordinates: [ 0.151504116866319, 0.151504116866319, 0.000000000000000 ]
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mass: 15.999400
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reduced_to: 17
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- symbol: O # 18
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coordinates: [ 0.651504116866319, 0.151504116866319, 0.000000000000000 ]
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mass: 15.999400
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reduced_to: 17
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- symbol: O # 19
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coordinates: [ 0.151504116866319, 0.651504116866319, 0.000000000000000 ]
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mass: 15.999400
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reduced_to: 17
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- symbol: O # 20
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coordinates: [ 0.651504116866319, 0.651504116866319, 0.000000000000000 ]
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mass: 15.999400
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reduced_to: 17
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- symbol: O # 21
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coordinates: [ 0.151504116866319, 0.151504116866319, 0.500000000000000 ]
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mass: 15.999400
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reduced_to: 17
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- symbol: O # 22
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coordinates: [ 0.651504116866319, 0.151504116866319, 0.500000000000000 ]
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mass: 15.999400
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reduced_to: 17
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- symbol: O # 23
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coordinates: [ 0.151504116866319, 0.651504116866319, 0.500000000000000 ]
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mass: 15.999400
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reduced_to: 17
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- symbol: O # 24
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coordinates: [ 0.651504116866319, 0.651504116866319, 0.500000000000000 ]
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mass: 15.999400
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reduced_to: 17
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- symbol: O # 25
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coordinates: [ 0.348495883133681, 0.348495883133681, 0.000000000000000 ]
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mass: 15.999400
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reduced_to: 25
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- symbol: O # 26
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coordinates: [ 0.848495883133681, 0.348495883133681, 0.000000000000000 ]
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mass: 15.999400
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reduced_to: 25
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- symbol: O # 27
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coordinates: [ 0.348495883133681, 0.848495883133681, 0.000000000000000 ]
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mass: 15.999400
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reduced_to: 25
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- symbol: O # 28
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coordinates: [ 0.848495883133681, 0.848495883133681, 0.000000000000000 ]
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mass: 15.999400
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reduced_to: 25
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- symbol: O # 29
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coordinates: [ 0.348495883133681, 0.348495883133681, 0.500000000000000 ]
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mass: 15.999400
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reduced_to: 25
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- symbol: O # 30
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coordinates: [ 0.848495883133681, 0.348495883133681, 0.500000000000000 ]
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mass: 15.999400
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reduced_to: 25
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- symbol: O # 31
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coordinates: [ 0.348495883133681, 0.848495883133681, 0.500000000000000 ]
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mass: 15.999400
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reduced_to: 25
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- symbol: O # 32
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coordinates: [ 0.848495883133681, 0.848495883133681, 0.500000000000000 ]
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mass: 15.999400
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reduced_to: 25
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- symbol: O # 33
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coordinates: [ 0.098495883133681, 0.401504116866319, 0.250000000000000 ]
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mass: 15.999400
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reduced_to: 33
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- symbol: O # 34
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coordinates: [ 0.598495883133681, 0.401504116866319, 0.250000000000000 ]
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mass: 15.999400
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reduced_to: 33
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- symbol: O # 35
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coordinates: [ 0.098495883133681, 0.901504116866319, 0.250000000000000 ]
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mass: 15.999400
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reduced_to: 33
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- symbol: O # 36
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coordinates: [ 0.598495883133681, 0.901504116866319, 0.250000000000000 ]
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mass: 15.999400
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reduced_to: 33
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- symbol: O # 37
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coordinates: [ 0.098495883133681, 0.401504116866319, 0.750000000000000 ]
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mass: 15.999400
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reduced_to: 33
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- symbol: O # 38
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coordinates: [ 0.598495883133681, 0.401504116866319, 0.750000000000000 ]
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mass: 15.999400
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reduced_to: 33
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- symbol: O # 39
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coordinates: [ 0.098495883133681, 0.901504116866319, 0.750000000000000 ]
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mass: 15.999400
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reduced_to: 33
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- symbol: O # 40
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coordinates: [ 0.598495883133681, 0.901504116866319, 0.750000000000000 ]
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mass: 15.999400
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reduced_to: 33
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- symbol: O # 41
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coordinates: [ 0.401504116866319, 0.098495883133681, 0.250000000000000 ]
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mass: 15.999400
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reduced_to: 41
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- symbol: O # 42
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coordinates: [ 0.901504116866319, 0.098495883133681, 0.250000000000000 ]
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mass: 15.999400
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reduced_to: 41
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- symbol: O # 43
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coordinates: [ 0.401504116866319, 0.598495883133681, 0.250000000000000 ]
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mass: 15.999400
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reduced_to: 41
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- symbol: O # 44
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coordinates: [ 0.901504116866319, 0.598495883133681, 0.250000000000000 ]
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mass: 15.999400
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reduced_to: 41
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- symbol: O # 45
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coordinates: [ 0.401504116866319, 0.098495883133681, 0.750000000000000 ]
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mass: 15.999400
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reduced_to: 41
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- symbol: O # 46
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coordinates: [ 0.901504116866319, 0.098495883133681, 0.750000000000000 ]
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mass: 15.999400
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reduced_to: 41
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- symbol: O # 47
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coordinates: [ 0.401504116866319, 0.598495883133681, 0.750000000000000 ]
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mass: 15.999400
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reduced_to: 41
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- symbol: O # 48
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coordinates: [ 0.901504116866319, 0.598495883133681, 0.750000000000000 ]
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mass: 15.999400
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reduced_to: 41
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displacements:
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- atom: 1
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displacement:
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[ 0.0083917510496061, 0.0000000000000000, 0.0054386132719136 ]
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- atom: 17
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displacement:
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[ 0.0083917510496061, 0.0000000000000000, 0.0054386132719136 ]
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- atom: 17
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displacement:
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[ -0.0083917510496061, 0.0000000000000000, -0.0054386132719136 ]
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