mirror of https://github.com/phonopy/phono3py.git
2657 lines
94 KiB
YAML
2657 lines
94 KiB
YAML
phono3py:
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version: 2.4.1
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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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primitive_axes: "auto"
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dim: "2 2 2"
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dim_fc2: "4 4 4"
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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: "Fd-3m"
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number: 227
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Hall_symbol: "F 4d 2 3 -1d"
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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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|
|
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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, 2.716780015000000, 2.716780015000000 ] # a
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- [ 2.716780015000000, 0.000000000000000, 2.716780015000000 ] # b
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- [ 2.716780015000000, 2.716780015000000, 0.000000000000000 ] # c
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points:
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- symbol: Si # 1
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coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
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mass: 28.085500
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- symbol: Si # 2
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coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
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mass: 28.085500
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reciprocal_lattice: # without 2pi
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- [ -0.184041400937646, 0.184041400937646, 0.184041400937646 ] # a*
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- [ 0.184041400937646, -0.184041400937646, 0.184041400937646 ] # b*
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- [ 0.184041400937646, 0.184041400937646, -0.184041400937646 ] # c*
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unit_cell:
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lattice:
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- [ 5.433560030000000, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 5.433560030000000, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 5.433560030000000 ] # c
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points:
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- symbol: Si # 1
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coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
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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: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ]
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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: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ]
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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: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ]
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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: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
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mass: 28.085500
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reduced_to: 5
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- symbol: Si # 6
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coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ]
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mass: 28.085500
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reduced_to: 5
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- symbol: Si # 7
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coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ]
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mass: 28.085500
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reduced_to: 5
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- symbol: Si # 8
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coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ]
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mass: 28.085500
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reduced_to: 5
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supercell:
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lattice:
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- [ 10.867120060000000, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 10.867120060000000, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 10.867120060000000 ] # c
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points:
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- symbol: Si # 1
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coordinates: [ 0.437500000000000, 0.437500000000000, 0.437500000000000 ]
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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: [ 0.937500000000000, 0.437500000000000, 0.437500000000000 ]
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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: [ 0.437500000000000, 0.937500000000000, 0.437500000000000 ]
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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: [ 0.937500000000000, 0.937500000000000, 0.437500000000000 ]
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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: [ 0.437500000000000, 0.437500000000000, 0.937500000000000 ]
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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: [ 0.937500000000000, 0.437500000000000, 0.937500000000000 ]
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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: [ 0.437500000000000, 0.937500000000000, 0.937500000000000 ]
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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: [ 0.937500000000000, 0.937500000000000, 0.937500000000000 ]
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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: [ 0.437500000000000, 0.187500000000000, 0.187500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 10
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coordinates: [ 0.937500000000000, 0.187500000000000, 0.187500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 11
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coordinates: [ 0.437500000000000, 0.687500000000000, 0.187500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 12
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coordinates: [ 0.937500000000000, 0.687500000000000, 0.187500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 13
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coordinates: [ 0.437500000000000, 0.187500000000000, 0.687500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 14
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coordinates: [ 0.937500000000000, 0.187500000000000, 0.687500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 15
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coordinates: [ 0.437500000000000, 0.687500000000000, 0.687500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 16
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coordinates: [ 0.937500000000000, 0.687500000000000, 0.687500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 17
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coordinates: [ 0.187500000000000, 0.437500000000000, 0.187500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 18
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coordinates: [ 0.687500000000000, 0.437500000000000, 0.187500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 19
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coordinates: [ 0.187500000000000, 0.937500000000000, 0.187500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 20
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coordinates: [ 0.687500000000000, 0.937500000000000, 0.187500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 21
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coordinates: [ 0.187500000000000, 0.437500000000000, 0.687500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 22
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coordinates: [ 0.687500000000000, 0.437500000000000, 0.687500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 23
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coordinates: [ 0.187500000000000, 0.937500000000000, 0.687500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 24
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coordinates: [ 0.687500000000000, 0.937500000000000, 0.687500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 25
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coordinates: [ 0.187500000000000, 0.187500000000000, 0.437500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 26
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coordinates: [ 0.687500000000000, 0.187500000000000, 0.437500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 27
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coordinates: [ 0.187500000000000, 0.687500000000000, 0.437500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 28
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coordinates: [ 0.687500000000000, 0.687500000000000, 0.437500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 29
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coordinates: [ 0.187500000000000, 0.187500000000000, 0.937500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 30
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coordinates: [ 0.687500000000000, 0.187500000000000, 0.937500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 31
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coordinates: [ 0.187500000000000, 0.687500000000000, 0.937500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 32
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coordinates: [ 0.687500000000000, 0.687500000000000, 0.937500000000000 ]
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mass: 28.085500
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reduced_to: 1
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- symbol: Si # 33
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coordinates: [ 0.062500000000000, 0.062500000000000, 0.062500000000000 ]
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mass: 28.085500
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reduced_to: 33
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- symbol: Si # 34
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coordinates: [ 0.562500000000000, 0.062500000000000, 0.062500000000000 ]
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mass: 28.085500
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reduced_to: 33
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- symbol: Si # 35
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coordinates: [ 0.062500000000000, 0.562500000000000, 0.062500000000000 ]
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mass: 28.085500
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reduced_to: 33
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- symbol: Si # 36
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coordinates: [ 0.562500000000000, 0.562500000000000, 0.062500000000000 ]
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mass: 28.085500
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reduced_to: 33
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- symbol: Si # 37
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coordinates: [ 0.062500000000000, 0.062500000000000, 0.562500000000000 ]
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mass: 28.085500
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reduced_to: 33
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- symbol: Si # 38
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coordinates: [ 0.562500000000000, 0.062500000000000, 0.562500000000000 ]
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mass: 28.085500
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reduced_to: 33
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- symbol: Si # 39
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coordinates: [ 0.062500000000000, 0.562500000000000, 0.562500000000000 ]
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mass: 28.085500
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reduced_to: 33
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- symbol: Si # 40
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coordinates: [ 0.562500000000000, 0.562500000000000, 0.562500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
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- symbol: Si # 41
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coordinates: [ 0.062500000000000, 0.312500000000000, 0.312500000000000 ]
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mass: 28.085500
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reduced_to: 33
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- symbol: Si # 42
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coordinates: [ 0.562500000000000, 0.312500000000000, 0.312500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
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- symbol: Si # 43
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coordinates: [ 0.062500000000000, 0.812500000000000, 0.312500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
|
- symbol: Si # 44
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coordinates: [ 0.562500000000000, 0.812500000000000, 0.312500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
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- symbol: Si # 45
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coordinates: [ 0.062500000000000, 0.312500000000000, 0.812500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
|
- symbol: Si # 46
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coordinates: [ 0.562500000000000, 0.312500000000000, 0.812500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
|
- symbol: Si # 47
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coordinates: [ 0.062500000000000, 0.812500000000000, 0.812500000000000 ]
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|
mass: 28.085500
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reduced_to: 33
|
|
- symbol: Si # 48
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coordinates: [ 0.562500000000000, 0.812500000000000, 0.812500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
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- symbol: Si # 49
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coordinates: [ 0.312500000000000, 0.062500000000000, 0.312500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
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- symbol: Si # 50
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coordinates: [ 0.812500000000000, 0.062500000000000, 0.312500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
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- symbol: Si # 51
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coordinates: [ 0.312500000000000, 0.562500000000000, 0.312500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
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- symbol: Si # 52
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coordinates: [ 0.812500000000000, 0.562500000000000, 0.312500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
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- symbol: Si # 53
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coordinates: [ 0.312500000000000, 0.062500000000000, 0.812500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
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- symbol: Si # 54
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coordinates: [ 0.812500000000000, 0.062500000000000, 0.812500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
|
- symbol: Si # 55
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coordinates: [ 0.312500000000000, 0.562500000000000, 0.812500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
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- symbol: Si # 56
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coordinates: [ 0.812500000000000, 0.562500000000000, 0.812500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
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- symbol: Si # 57
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coordinates: [ 0.312500000000000, 0.312500000000000, 0.062500000000000 ]
|
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mass: 28.085500
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reduced_to: 33
|
|
- symbol: Si # 58
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coordinates: [ 0.812500000000000, 0.312500000000000, 0.062500000000000 ]
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mass: 28.085500
|
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reduced_to: 33
|
|
- symbol: Si # 59
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coordinates: [ 0.312500000000000, 0.812500000000000, 0.062500000000000 ]
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mass: 28.085500
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|
reduced_to: 33
|
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- symbol: Si # 60
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coordinates: [ 0.812500000000000, 0.812500000000000, 0.062500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
|
- symbol: Si # 61
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coordinates: [ 0.312500000000000, 0.312500000000000, 0.562500000000000 ]
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mass: 28.085500
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reduced_to: 33
|
|
- symbol: Si # 62
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coordinates: [ 0.812500000000000, 0.312500000000000, 0.562500000000000 ]
|
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mass: 28.085500
|
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reduced_to: 33
|
|
- symbol: Si # 63
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|
coordinates: [ 0.312500000000000, 0.812500000000000, 0.562500000000000 ]
|
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mass: 28.085500
|
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reduced_to: 33
|
|
- symbol: Si # 64
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coordinates: [ 0.812500000000000, 0.812500000000000, 0.562500000000000 ]
|
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mass: 28.085500
|
|
reduced_to: 33
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|
|
|
phonon_supercell_matrix:
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- [ 4, 0, 0 ]
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- [ 0, 4, 0 ]
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- [ 0, 0, 4 ]
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|
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phonon_primitive_cell:
|
|
lattice:
|
|
- [ 0.000000000000000, 2.716780015000000, 2.716780015000000 ] # a
|
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- [ 2.716780015000000, 0.000000000000000, 2.716780015000000 ] # b
|
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- [ 2.716780015000000, 2.716780015000000, 0.000000000000000 ] # c
|
|
points:
|
|
- symbol: Si # 1
|
|
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
|
|
mass: 28.085500
|
|
- symbol: Si # 2
|
|
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
|
|
mass: 28.085500
|
|
reciprocal_lattice: # without 2pi
|
|
- [ -0.184041400937646, 0.184041400937646, 0.184041400937646 ] # a*
|
|
- [ 0.184041400937646, -0.184041400937646, 0.184041400937646 ] # b*
|
|
- [ 0.184041400937646, 0.184041400937646, -0.184041400937646 ] # c*
|
|
|
|
phonon_supercell:
|
|
lattice:
|
|
- [ 21.734240119999999, 0.000000000000000, 0.000000000000000 ] # a
|
|
- [ 0.000000000000000, 21.734240119999999, 0.000000000000000 ] # b
|
|
- [ 0.000000000000000, 0.000000000000000, 21.734240119999999 ] # c
|
|
points:
|
|
- symbol: Si # 1
|
|
coordinates: [ 0.218750000000000, 0.218750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 2
|
|
coordinates: [ 0.468750000000000, 0.218750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 3
|
|
coordinates: [ 0.718750000000000, 0.218750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 4
|
|
coordinates: [ 0.968750000000000, 0.218750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 5
|
|
coordinates: [ 0.218750000000000, 0.468750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 6
|
|
coordinates: [ 0.468750000000000, 0.468750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 7
|
|
coordinates: [ 0.718750000000000, 0.468750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 8
|
|
coordinates: [ 0.968750000000000, 0.468750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 9
|
|
coordinates: [ 0.218750000000000, 0.718750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 10
|
|
coordinates: [ 0.468750000000000, 0.718750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 11
|
|
coordinates: [ 0.718750000000000, 0.718750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 12
|
|
coordinates: [ 0.968750000000000, 0.718750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 13
|
|
coordinates: [ 0.218750000000000, 0.968750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 14
|
|
coordinates: [ 0.468750000000000, 0.968750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 15
|
|
coordinates: [ 0.718750000000000, 0.968750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 16
|
|
coordinates: [ 0.968750000000000, 0.968750000000000, 0.218750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 17
|
|
coordinates: [ 0.218750000000000, 0.218750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 18
|
|
coordinates: [ 0.468750000000000, 0.218750000000000, 0.468750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 19
|
|
coordinates: [ 0.718750000000000, 0.218750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 20
|
|
coordinates: [ 0.968750000000000, 0.218750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 21
|
|
coordinates: [ 0.218750000000000, 0.468750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 22
|
|
coordinates: [ 0.468750000000000, 0.468750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 23
|
|
coordinates: [ 0.718750000000000, 0.468750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 24
|
|
coordinates: [ 0.968750000000000, 0.468750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 25
|
|
coordinates: [ 0.218750000000000, 0.718750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 26
|
|
coordinates: [ 0.468750000000000, 0.718750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 27
|
|
coordinates: [ 0.718750000000000, 0.718750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 28
|
|
coordinates: [ 0.968750000000000, 0.718750000000000, 0.468750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 29
|
|
coordinates: [ 0.218750000000000, 0.968750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 30
|
|
coordinates: [ 0.468750000000000, 0.968750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 31
|
|
coordinates: [ 0.718750000000000, 0.968750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 32
|
|
coordinates: [ 0.968750000000000, 0.968750000000000, 0.468750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 33
|
|
coordinates: [ 0.218750000000000, 0.218750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 34
|
|
coordinates: [ 0.468750000000000, 0.218750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 35
|
|
coordinates: [ 0.718750000000000, 0.218750000000000, 0.718750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 36
|
|
coordinates: [ 0.968750000000000, 0.218750000000000, 0.718750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 37
|
|
coordinates: [ 0.218750000000000, 0.468750000000000, 0.718750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 38
|
|
coordinates: [ 0.468750000000000, 0.468750000000000, 0.718750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 39
|
|
coordinates: [ 0.718750000000000, 0.468750000000000, 0.718750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 40
|
|
coordinates: [ 0.968750000000000, 0.468750000000000, 0.718750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 41
|
|
coordinates: [ 0.218750000000000, 0.718750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 42
|
|
coordinates: [ 0.468750000000000, 0.718750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 43
|
|
coordinates: [ 0.718750000000000, 0.718750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 44
|
|
coordinates: [ 0.968750000000000, 0.718750000000000, 0.718750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 45
|
|
coordinates: [ 0.218750000000000, 0.968750000000000, 0.718750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 46
|
|
coordinates: [ 0.468750000000000, 0.968750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 47
|
|
coordinates: [ 0.718750000000000, 0.968750000000000, 0.718750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 48
|
|
coordinates: [ 0.968750000000000, 0.968750000000000, 0.718750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 49
|
|
coordinates: [ 0.218750000000000, 0.218750000000000, 0.968750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 50
|
|
coordinates: [ 0.468750000000000, 0.218750000000000, 0.968750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 51
|
|
coordinates: [ 0.718750000000000, 0.218750000000000, 0.968750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 52
|
|
coordinates: [ 0.968750000000000, 0.218750000000000, 0.968750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 53
|
|
coordinates: [ 0.218750000000000, 0.468750000000000, 0.968750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 54
|
|
coordinates: [ 0.468750000000000, 0.468750000000000, 0.968750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 55
|
|
coordinates: [ 0.718750000000000, 0.468750000000000, 0.968750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 56
|
|
coordinates: [ 0.968750000000000, 0.468750000000000, 0.968750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 57
|
|
coordinates: [ 0.218750000000000, 0.718750000000000, 0.968750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 58
|
|
coordinates: [ 0.468750000000000, 0.718750000000000, 0.968750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 59
|
|
coordinates: [ 0.718750000000000, 0.718750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 60
|
|
coordinates: [ 0.968750000000000, 0.718750000000000, 0.968750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 61
|
|
coordinates: [ 0.218750000000000, 0.968750000000000, 0.968750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 62
|
|
coordinates: [ 0.468750000000000, 0.968750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 63
|
|
coordinates: [ 0.718750000000000, 0.968750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 64
|
|
coordinates: [ 0.968750000000000, 0.968750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 65
|
|
coordinates: [ 0.218750000000000, 0.093750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 66
|
|
coordinates: [ 0.468750000000000, 0.093750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 67
|
|
coordinates: [ 0.718750000000000, 0.093750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 68
|
|
coordinates: [ 0.968750000000000, 0.093750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 69
|
|
coordinates: [ 0.218750000000000, 0.343750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 70
|
|
coordinates: [ 0.468750000000000, 0.343750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 71
|
|
coordinates: [ 0.718750000000000, 0.343750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 72
|
|
coordinates: [ 0.968750000000000, 0.343750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 73
|
|
coordinates: [ 0.218750000000000, 0.593750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 74
|
|
coordinates: [ 0.468750000000000, 0.593750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 75
|
|
coordinates: [ 0.718750000000000, 0.593750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 76
|
|
coordinates: [ 0.968750000000000, 0.593750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 77
|
|
coordinates: [ 0.218750000000000, 0.843750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 78
|
|
coordinates: [ 0.468750000000000, 0.843750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 79
|
|
coordinates: [ 0.718750000000000, 0.843750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 80
|
|
coordinates: [ 0.968750000000000, 0.843750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 81
|
|
coordinates: [ 0.218750000000000, 0.093750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 82
|
|
coordinates: [ 0.468750000000000, 0.093750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 83
|
|
coordinates: [ 0.718750000000000, 0.093750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 84
|
|
coordinates: [ 0.968750000000000, 0.093750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 85
|
|
coordinates: [ 0.218750000000000, 0.343750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 86
|
|
coordinates: [ 0.468750000000000, 0.343750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 87
|
|
coordinates: [ 0.718750000000000, 0.343750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 88
|
|
coordinates: [ 0.968750000000000, 0.343750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 89
|
|
coordinates: [ 0.218750000000000, 0.593750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 90
|
|
coordinates: [ 0.468750000000000, 0.593750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 91
|
|
coordinates: [ 0.718750000000000, 0.593750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 92
|
|
coordinates: [ 0.968750000000000, 0.593750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 93
|
|
coordinates: [ 0.218750000000000, 0.843750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 94
|
|
coordinates: [ 0.468750000000000, 0.843750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 95
|
|
coordinates: [ 0.718750000000000, 0.843750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 96
|
|
coordinates: [ 0.968750000000000, 0.843750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 97
|
|
coordinates: [ 0.218750000000000, 0.093750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 98
|
|
coordinates: [ 0.468750000000000, 0.093750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 99
|
|
coordinates: [ 0.718750000000000, 0.093750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 100
|
|
coordinates: [ 0.968750000000000, 0.093750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 101
|
|
coordinates: [ 0.218750000000000, 0.343750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 102
|
|
coordinates: [ 0.468750000000000, 0.343750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 103
|
|
coordinates: [ 0.718750000000000, 0.343750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 104
|
|
coordinates: [ 0.968750000000000, 0.343750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 105
|
|
coordinates: [ 0.218750000000000, 0.593750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 106
|
|
coordinates: [ 0.468750000000000, 0.593750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 107
|
|
coordinates: [ 0.718750000000000, 0.593750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 108
|
|
coordinates: [ 0.968750000000000, 0.593750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 109
|
|
coordinates: [ 0.218750000000000, 0.843750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 110
|
|
coordinates: [ 0.468750000000000, 0.843750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 111
|
|
coordinates: [ 0.718750000000000, 0.843750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 112
|
|
coordinates: [ 0.968750000000000, 0.843750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 113
|
|
coordinates: [ 0.218750000000000, 0.093750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 114
|
|
coordinates: [ 0.468750000000000, 0.093750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 115
|
|
coordinates: [ 0.718750000000000, 0.093750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 116
|
|
coordinates: [ 0.968750000000000, 0.093750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 117
|
|
coordinates: [ 0.218750000000000, 0.343750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 118
|
|
coordinates: [ 0.468750000000000, 0.343750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 119
|
|
coordinates: [ 0.718750000000000, 0.343750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 120
|
|
coordinates: [ 0.968750000000000, 0.343750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 121
|
|
coordinates: [ 0.218750000000000, 0.593750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 122
|
|
coordinates: [ 0.468750000000000, 0.593750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 123
|
|
coordinates: [ 0.718750000000000, 0.593750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 124
|
|
coordinates: [ 0.968750000000000, 0.593750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 125
|
|
coordinates: [ 0.218750000000000, 0.843750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 126
|
|
coordinates: [ 0.468750000000000, 0.843750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 127
|
|
coordinates: [ 0.718750000000000, 0.843750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 128
|
|
coordinates: [ 0.968750000000000, 0.843750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 129
|
|
coordinates: [ 0.093750000000000, 0.218750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 130
|
|
coordinates: [ 0.343750000000000, 0.218750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 131
|
|
coordinates: [ 0.593750000000000, 0.218750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 132
|
|
coordinates: [ 0.843750000000000, 0.218750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 133
|
|
coordinates: [ 0.093750000000000, 0.468750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 134
|
|
coordinates: [ 0.343750000000000, 0.468750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 135
|
|
coordinates: [ 0.593750000000000, 0.468750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 136
|
|
coordinates: [ 0.843750000000000, 0.468750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 137
|
|
coordinates: [ 0.093750000000000, 0.718750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 138
|
|
coordinates: [ 0.343750000000000, 0.718750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 139
|
|
coordinates: [ 0.593750000000000, 0.718750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 140
|
|
coordinates: [ 0.843750000000000, 0.718750000000000, 0.093750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 141
|
|
coordinates: [ 0.093750000000000, 0.968750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 142
|
|
coordinates: [ 0.343750000000000, 0.968750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 143
|
|
coordinates: [ 0.593750000000000, 0.968750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 144
|
|
coordinates: [ 0.843750000000000, 0.968750000000000, 0.093750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 145
|
|
coordinates: [ 0.093750000000000, 0.218750000000000, 0.343750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 146
|
|
coordinates: [ 0.343750000000000, 0.218750000000000, 0.343750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 147
|
|
coordinates: [ 0.593750000000000, 0.218750000000000, 0.343750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 148
|
|
coordinates: [ 0.843750000000000, 0.218750000000000, 0.343750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 149
|
|
coordinates: [ 0.093750000000000, 0.468750000000000, 0.343750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 150
|
|
coordinates: [ 0.343750000000000, 0.468750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 151
|
|
coordinates: [ 0.593750000000000, 0.468750000000000, 0.343750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 152
|
|
coordinates: [ 0.843750000000000, 0.468750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 153
|
|
coordinates: [ 0.093750000000000, 0.718750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 154
|
|
coordinates: [ 0.343750000000000, 0.718750000000000, 0.343750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 155
|
|
coordinates: [ 0.593750000000000, 0.718750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 156
|
|
coordinates: [ 0.843750000000000, 0.718750000000000, 0.343750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 157
|
|
coordinates: [ 0.093750000000000, 0.968750000000000, 0.343750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 158
|
|
coordinates: [ 0.343750000000000, 0.968750000000000, 0.343750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 159
|
|
coordinates: [ 0.593750000000000, 0.968750000000000, 0.343750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 160
|
|
coordinates: [ 0.843750000000000, 0.968750000000000, 0.343750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 161
|
|
coordinates: [ 0.093750000000000, 0.218750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 162
|
|
coordinates: [ 0.343750000000000, 0.218750000000000, 0.593750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 163
|
|
coordinates: [ 0.593750000000000, 0.218750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 164
|
|
coordinates: [ 0.843750000000000, 0.218750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 165
|
|
coordinates: [ 0.093750000000000, 0.468750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 166
|
|
coordinates: [ 0.343750000000000, 0.468750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 167
|
|
coordinates: [ 0.593750000000000, 0.468750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 168
|
|
coordinates: [ 0.843750000000000, 0.468750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 169
|
|
coordinates: [ 0.093750000000000, 0.718750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 170
|
|
coordinates: [ 0.343750000000000, 0.718750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 171
|
|
coordinates: [ 0.593750000000000, 0.718750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 172
|
|
coordinates: [ 0.843750000000000, 0.718750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 173
|
|
coordinates: [ 0.093750000000000, 0.968750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 174
|
|
coordinates: [ 0.343750000000000, 0.968750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 175
|
|
coordinates: [ 0.593750000000000, 0.968750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 176
|
|
coordinates: [ 0.843750000000000, 0.968750000000000, 0.593750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 177
|
|
coordinates: [ 0.093750000000000, 0.218750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 178
|
|
coordinates: [ 0.343750000000000, 0.218750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 179
|
|
coordinates: [ 0.593750000000000, 0.218750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 180
|
|
coordinates: [ 0.843750000000000, 0.218750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 181
|
|
coordinates: [ 0.093750000000000, 0.468750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 182
|
|
coordinates: [ 0.343750000000000, 0.468750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 183
|
|
coordinates: [ 0.593750000000000, 0.468750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 184
|
|
coordinates: [ 0.843750000000000, 0.468750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 185
|
|
coordinates: [ 0.093750000000000, 0.718750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 186
|
|
coordinates: [ 0.343750000000000, 0.718750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 187
|
|
coordinates: [ 0.593750000000000, 0.718750000000000, 0.843750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 188
|
|
coordinates: [ 0.843750000000000, 0.718750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 189
|
|
coordinates: [ 0.093750000000000, 0.968750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 190
|
|
coordinates: [ 0.343750000000000, 0.968750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 191
|
|
coordinates: [ 0.593750000000000, 0.968750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 192
|
|
coordinates: [ 0.843750000000000, 0.968750000000000, 0.843750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 193
|
|
coordinates: [ 0.093750000000000, 0.093750000000000, 0.218750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 194
|
|
coordinates: [ 0.343750000000000, 0.093750000000000, 0.218750000000000 ]
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|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 195
|
|
coordinates: [ 0.593750000000000, 0.093750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 196
|
|
coordinates: [ 0.843750000000000, 0.093750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 197
|
|
coordinates: [ 0.093750000000000, 0.343750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 198
|
|
coordinates: [ 0.343750000000000, 0.343750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 199
|
|
coordinates: [ 0.593750000000000, 0.343750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 200
|
|
coordinates: [ 0.843750000000000, 0.343750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 201
|
|
coordinates: [ 0.093750000000000, 0.593750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 202
|
|
coordinates: [ 0.343750000000000, 0.593750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 203
|
|
coordinates: [ 0.593750000000000, 0.593750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 204
|
|
coordinates: [ 0.843750000000000, 0.593750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 205
|
|
coordinates: [ 0.093750000000000, 0.843750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 206
|
|
coordinates: [ 0.343750000000000, 0.843750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 207
|
|
coordinates: [ 0.593750000000000, 0.843750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 208
|
|
coordinates: [ 0.843750000000000, 0.843750000000000, 0.218750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 209
|
|
coordinates: [ 0.093750000000000, 0.093750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 210
|
|
coordinates: [ 0.343750000000000, 0.093750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 211
|
|
coordinates: [ 0.593750000000000, 0.093750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 212
|
|
coordinates: [ 0.843750000000000, 0.093750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 213
|
|
coordinates: [ 0.093750000000000, 0.343750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 214
|
|
coordinates: [ 0.343750000000000, 0.343750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 215
|
|
coordinates: [ 0.593750000000000, 0.343750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 216
|
|
coordinates: [ 0.843750000000000, 0.343750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 217
|
|
coordinates: [ 0.093750000000000, 0.593750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 218
|
|
coordinates: [ 0.343750000000000, 0.593750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 219
|
|
coordinates: [ 0.593750000000000, 0.593750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 220
|
|
coordinates: [ 0.843750000000000, 0.593750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 221
|
|
coordinates: [ 0.093750000000000, 0.843750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 222
|
|
coordinates: [ 0.343750000000000, 0.843750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 223
|
|
coordinates: [ 0.593750000000000, 0.843750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 224
|
|
coordinates: [ 0.843750000000000, 0.843750000000000, 0.468750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 225
|
|
coordinates: [ 0.093750000000000, 0.093750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 226
|
|
coordinates: [ 0.343750000000000, 0.093750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 227
|
|
coordinates: [ 0.593750000000000, 0.093750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 228
|
|
coordinates: [ 0.843750000000000, 0.093750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 229
|
|
coordinates: [ 0.093750000000000, 0.343750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 230
|
|
coordinates: [ 0.343750000000000, 0.343750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 231
|
|
coordinates: [ 0.593750000000000, 0.343750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 232
|
|
coordinates: [ 0.843750000000000, 0.343750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 233
|
|
coordinates: [ 0.093750000000000, 0.593750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 234
|
|
coordinates: [ 0.343750000000000, 0.593750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 235
|
|
coordinates: [ 0.593750000000000, 0.593750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 236
|
|
coordinates: [ 0.843750000000000, 0.593750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 237
|
|
coordinates: [ 0.093750000000000, 0.843750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 238
|
|
coordinates: [ 0.343750000000000, 0.843750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 239
|
|
coordinates: [ 0.593750000000000, 0.843750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 240
|
|
coordinates: [ 0.843750000000000, 0.843750000000000, 0.718750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 241
|
|
coordinates: [ 0.093750000000000, 0.093750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 242
|
|
coordinates: [ 0.343750000000000, 0.093750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 243
|
|
coordinates: [ 0.593750000000000, 0.093750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 244
|
|
coordinates: [ 0.843750000000000, 0.093750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 245
|
|
coordinates: [ 0.093750000000000, 0.343750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 246
|
|
coordinates: [ 0.343750000000000, 0.343750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 247
|
|
coordinates: [ 0.593750000000000, 0.343750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 248
|
|
coordinates: [ 0.843750000000000, 0.343750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 249
|
|
coordinates: [ 0.093750000000000, 0.593750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 250
|
|
coordinates: [ 0.343750000000000, 0.593750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 251
|
|
coordinates: [ 0.593750000000000, 0.593750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 252
|
|
coordinates: [ 0.843750000000000, 0.593750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 253
|
|
coordinates: [ 0.093750000000000, 0.843750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 254
|
|
coordinates: [ 0.343750000000000, 0.843750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 255
|
|
coordinates: [ 0.593750000000000, 0.843750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 256
|
|
coordinates: [ 0.843750000000000, 0.843750000000000, 0.968750000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 1
|
|
- symbol: Si # 257
|
|
coordinates: [ 0.031250000000000, 0.031250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 258
|
|
coordinates: [ 0.281250000000000, 0.031250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 259
|
|
coordinates: [ 0.531250000000000, 0.031250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 260
|
|
coordinates: [ 0.781250000000000, 0.031250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 261
|
|
coordinates: [ 0.031250000000000, 0.281250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 262
|
|
coordinates: [ 0.281250000000000, 0.281250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 263
|
|
coordinates: [ 0.531250000000000, 0.281250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 264
|
|
coordinates: [ 0.781250000000000, 0.281250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 265
|
|
coordinates: [ 0.031250000000000, 0.531250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 266
|
|
coordinates: [ 0.281250000000000, 0.531250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 267
|
|
coordinates: [ 0.531250000000000, 0.531250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 268
|
|
coordinates: [ 0.781250000000000, 0.531250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 269
|
|
coordinates: [ 0.031250000000000, 0.781250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 270
|
|
coordinates: [ 0.281250000000000, 0.781250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 271
|
|
coordinates: [ 0.531250000000000, 0.781250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 272
|
|
coordinates: [ 0.781250000000000, 0.781250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 273
|
|
coordinates: [ 0.031250000000000, 0.031250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 274
|
|
coordinates: [ 0.281250000000000, 0.031250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 275
|
|
coordinates: [ 0.531250000000000, 0.031250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 276
|
|
coordinates: [ 0.781250000000000, 0.031250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 277
|
|
coordinates: [ 0.031250000000000, 0.281250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 278
|
|
coordinates: [ 0.281250000000000, 0.281250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 279
|
|
coordinates: [ 0.531250000000000, 0.281250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 280
|
|
coordinates: [ 0.781250000000000, 0.281250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 281
|
|
coordinates: [ 0.031250000000000, 0.531250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 282
|
|
coordinates: [ 0.281250000000000, 0.531250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 283
|
|
coordinates: [ 0.531250000000000, 0.531250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 284
|
|
coordinates: [ 0.781250000000000, 0.531250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 285
|
|
coordinates: [ 0.031250000000000, 0.781250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 286
|
|
coordinates: [ 0.281250000000000, 0.781250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 287
|
|
coordinates: [ 0.531250000000000, 0.781250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 288
|
|
coordinates: [ 0.781250000000000, 0.781250000000000, 0.281250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 289
|
|
coordinates: [ 0.031250000000000, 0.031250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 290
|
|
coordinates: [ 0.281250000000000, 0.031250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 291
|
|
coordinates: [ 0.531250000000000, 0.031250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 292
|
|
coordinates: [ 0.781250000000000, 0.031250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 293
|
|
coordinates: [ 0.031250000000000, 0.281250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 294
|
|
coordinates: [ 0.281250000000000, 0.281250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 295
|
|
coordinates: [ 0.531250000000000, 0.281250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 296
|
|
coordinates: [ 0.781250000000000, 0.281250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 297
|
|
coordinates: [ 0.031250000000000, 0.531250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 298
|
|
coordinates: [ 0.281250000000000, 0.531250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 299
|
|
coordinates: [ 0.531250000000000, 0.531250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 300
|
|
coordinates: [ 0.781250000000000, 0.531250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 301
|
|
coordinates: [ 0.031250000000000, 0.781250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 302
|
|
coordinates: [ 0.281250000000000, 0.781250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 303
|
|
coordinates: [ 0.531250000000000, 0.781250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 304
|
|
coordinates: [ 0.781250000000000, 0.781250000000000, 0.531250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 305
|
|
coordinates: [ 0.031250000000000, 0.031250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 306
|
|
coordinates: [ 0.281250000000000, 0.031250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 307
|
|
coordinates: [ 0.531250000000000, 0.031250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 308
|
|
coordinates: [ 0.781250000000000, 0.031250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 309
|
|
coordinates: [ 0.031250000000000, 0.281250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 310
|
|
coordinates: [ 0.281250000000000, 0.281250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 311
|
|
coordinates: [ 0.531250000000000, 0.281250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 312
|
|
coordinates: [ 0.781250000000000, 0.281250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 313
|
|
coordinates: [ 0.031250000000000, 0.531250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 314
|
|
coordinates: [ 0.281250000000000, 0.531250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 315
|
|
coordinates: [ 0.531250000000000, 0.531250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 316
|
|
coordinates: [ 0.781250000000000, 0.531250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 317
|
|
coordinates: [ 0.031250000000000, 0.781250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 318
|
|
coordinates: [ 0.281250000000000, 0.781250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 319
|
|
coordinates: [ 0.531250000000000, 0.781250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 320
|
|
coordinates: [ 0.781250000000000, 0.781250000000000, 0.781250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 321
|
|
coordinates: [ 0.031250000000000, 0.156250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 322
|
|
coordinates: [ 0.281250000000000, 0.156250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 323
|
|
coordinates: [ 0.531250000000000, 0.156250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 324
|
|
coordinates: [ 0.781250000000000, 0.156250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 325
|
|
coordinates: [ 0.031250000000000, 0.406250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 326
|
|
coordinates: [ 0.281250000000000, 0.406250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 327
|
|
coordinates: [ 0.531250000000000, 0.406250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 328
|
|
coordinates: [ 0.781250000000000, 0.406250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 329
|
|
coordinates: [ 0.031250000000000, 0.656250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 330
|
|
coordinates: [ 0.281250000000000, 0.656250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 331
|
|
coordinates: [ 0.531250000000000, 0.656250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 332
|
|
coordinates: [ 0.781250000000000, 0.656250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 333
|
|
coordinates: [ 0.031250000000000, 0.906250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 334
|
|
coordinates: [ 0.281250000000000, 0.906250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 335
|
|
coordinates: [ 0.531250000000000, 0.906250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 336
|
|
coordinates: [ 0.781250000000000, 0.906250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 337
|
|
coordinates: [ 0.031250000000000, 0.156250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 338
|
|
coordinates: [ 0.281250000000000, 0.156250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 339
|
|
coordinates: [ 0.531250000000000, 0.156250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 340
|
|
coordinates: [ 0.781250000000000, 0.156250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 341
|
|
coordinates: [ 0.031250000000000, 0.406250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 342
|
|
coordinates: [ 0.281250000000000, 0.406250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 343
|
|
coordinates: [ 0.531250000000000, 0.406250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 344
|
|
coordinates: [ 0.781250000000000, 0.406250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 345
|
|
coordinates: [ 0.031250000000000, 0.656250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 346
|
|
coordinates: [ 0.281250000000000, 0.656250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 347
|
|
coordinates: [ 0.531250000000000, 0.656250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 348
|
|
coordinates: [ 0.781250000000000, 0.656250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 349
|
|
coordinates: [ 0.031250000000000, 0.906250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 350
|
|
coordinates: [ 0.281250000000000, 0.906250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 351
|
|
coordinates: [ 0.531250000000000, 0.906250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 352
|
|
coordinates: [ 0.781250000000000, 0.906250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 353
|
|
coordinates: [ 0.031250000000000, 0.156250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 354
|
|
coordinates: [ 0.281250000000000, 0.156250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 355
|
|
coordinates: [ 0.531250000000000, 0.156250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 356
|
|
coordinates: [ 0.781250000000000, 0.156250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 357
|
|
coordinates: [ 0.031250000000000, 0.406250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 358
|
|
coordinates: [ 0.281250000000000, 0.406250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 359
|
|
coordinates: [ 0.531250000000000, 0.406250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 360
|
|
coordinates: [ 0.781250000000000, 0.406250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 361
|
|
coordinates: [ 0.031250000000000, 0.656250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 362
|
|
coordinates: [ 0.281250000000000, 0.656250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 363
|
|
coordinates: [ 0.531250000000000, 0.656250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 364
|
|
coordinates: [ 0.781250000000000, 0.656250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 365
|
|
coordinates: [ 0.031250000000000, 0.906250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 366
|
|
coordinates: [ 0.281250000000000, 0.906250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 367
|
|
coordinates: [ 0.531250000000000, 0.906250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 368
|
|
coordinates: [ 0.781250000000000, 0.906250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 369
|
|
coordinates: [ 0.031250000000000, 0.156250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 370
|
|
coordinates: [ 0.281250000000000, 0.156250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 371
|
|
coordinates: [ 0.531250000000000, 0.156250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 372
|
|
coordinates: [ 0.781250000000000, 0.156250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 373
|
|
coordinates: [ 0.031250000000000, 0.406250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 374
|
|
coordinates: [ 0.281250000000000, 0.406250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 375
|
|
coordinates: [ 0.531250000000000, 0.406250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 376
|
|
coordinates: [ 0.781250000000000, 0.406250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 377
|
|
coordinates: [ 0.031250000000000, 0.656250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 378
|
|
coordinates: [ 0.281250000000000, 0.656250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 379
|
|
coordinates: [ 0.531250000000000, 0.656250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 380
|
|
coordinates: [ 0.781250000000000, 0.656250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 381
|
|
coordinates: [ 0.031250000000000, 0.906250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 382
|
|
coordinates: [ 0.281250000000000, 0.906250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 383
|
|
coordinates: [ 0.531250000000000, 0.906250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 384
|
|
coordinates: [ 0.781250000000000, 0.906250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 385
|
|
coordinates: [ 0.156250000000000, 0.031250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 386
|
|
coordinates: [ 0.406250000000000, 0.031250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 387
|
|
coordinates: [ 0.656250000000000, 0.031250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 388
|
|
coordinates: [ 0.906250000000000, 0.031250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 389
|
|
coordinates: [ 0.156250000000000, 0.281250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 390
|
|
coordinates: [ 0.406250000000000, 0.281250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 391
|
|
coordinates: [ 0.656250000000000, 0.281250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 392
|
|
coordinates: [ 0.906250000000000, 0.281250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 393
|
|
coordinates: [ 0.156250000000000, 0.531250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 394
|
|
coordinates: [ 0.406250000000000, 0.531250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 395
|
|
coordinates: [ 0.656250000000000, 0.531250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 396
|
|
coordinates: [ 0.906250000000000, 0.531250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 397
|
|
coordinates: [ 0.156250000000000, 0.781250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 398
|
|
coordinates: [ 0.406250000000000, 0.781250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 399
|
|
coordinates: [ 0.656250000000000, 0.781250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 400
|
|
coordinates: [ 0.906250000000000, 0.781250000000000, 0.156250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 401
|
|
coordinates: [ 0.156250000000000, 0.031250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 402
|
|
coordinates: [ 0.406250000000000, 0.031250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 403
|
|
coordinates: [ 0.656250000000000, 0.031250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 404
|
|
coordinates: [ 0.906250000000000, 0.031250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 405
|
|
coordinates: [ 0.156250000000000, 0.281250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 406
|
|
coordinates: [ 0.406250000000000, 0.281250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 407
|
|
coordinates: [ 0.656250000000000, 0.281250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 408
|
|
coordinates: [ 0.906250000000000, 0.281250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 409
|
|
coordinates: [ 0.156250000000000, 0.531250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 410
|
|
coordinates: [ 0.406250000000000, 0.531250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 411
|
|
coordinates: [ 0.656250000000000, 0.531250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 412
|
|
coordinates: [ 0.906250000000000, 0.531250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 413
|
|
coordinates: [ 0.156250000000000, 0.781250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 414
|
|
coordinates: [ 0.406250000000000, 0.781250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 415
|
|
coordinates: [ 0.656250000000000, 0.781250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 416
|
|
coordinates: [ 0.906250000000000, 0.781250000000000, 0.406250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 417
|
|
coordinates: [ 0.156250000000000, 0.031250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 418
|
|
coordinates: [ 0.406250000000000, 0.031250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 419
|
|
coordinates: [ 0.656250000000000, 0.031250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 420
|
|
coordinates: [ 0.906250000000000, 0.031250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 421
|
|
coordinates: [ 0.156250000000000, 0.281250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 422
|
|
coordinates: [ 0.406250000000000, 0.281250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 423
|
|
coordinates: [ 0.656250000000000, 0.281250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 424
|
|
coordinates: [ 0.906250000000000, 0.281250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 425
|
|
coordinates: [ 0.156250000000000, 0.531250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 426
|
|
coordinates: [ 0.406250000000000, 0.531250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 427
|
|
coordinates: [ 0.656250000000000, 0.531250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 428
|
|
coordinates: [ 0.906250000000000, 0.531250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 429
|
|
coordinates: [ 0.156250000000000, 0.781250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 430
|
|
coordinates: [ 0.406250000000000, 0.781250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 431
|
|
coordinates: [ 0.656250000000000, 0.781250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 432
|
|
coordinates: [ 0.906250000000000, 0.781250000000000, 0.656250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 433
|
|
coordinates: [ 0.156250000000000, 0.031250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 434
|
|
coordinates: [ 0.406250000000000, 0.031250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 435
|
|
coordinates: [ 0.656250000000000, 0.031250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 436
|
|
coordinates: [ 0.906250000000000, 0.031250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 437
|
|
coordinates: [ 0.156250000000000, 0.281250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 438
|
|
coordinates: [ 0.406250000000000, 0.281250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 439
|
|
coordinates: [ 0.656250000000000, 0.281250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 440
|
|
coordinates: [ 0.906250000000000, 0.281250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 441
|
|
coordinates: [ 0.156250000000000, 0.531250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 442
|
|
coordinates: [ 0.406250000000000, 0.531250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 443
|
|
coordinates: [ 0.656250000000000, 0.531250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 444
|
|
coordinates: [ 0.906250000000000, 0.531250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 445
|
|
coordinates: [ 0.156250000000000, 0.781250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 446
|
|
coordinates: [ 0.406250000000000, 0.781250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 447
|
|
coordinates: [ 0.656250000000000, 0.781250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 448
|
|
coordinates: [ 0.906250000000000, 0.781250000000000, 0.906250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 449
|
|
coordinates: [ 0.156250000000000, 0.156250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 450
|
|
coordinates: [ 0.406250000000000, 0.156250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 451
|
|
coordinates: [ 0.656250000000000, 0.156250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 452
|
|
coordinates: [ 0.906250000000000, 0.156250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 453
|
|
coordinates: [ 0.156250000000000, 0.406250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 454
|
|
coordinates: [ 0.406250000000000, 0.406250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 455
|
|
coordinates: [ 0.656250000000000, 0.406250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
- symbol: Si # 456
|
|
coordinates: [ 0.906250000000000, 0.406250000000000, 0.031250000000000 ]
|
|
mass: 28.085500
|
|
reduced_to: 257
|
|
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|
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|
|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
displacement_ids: [ 90, 91, 92, 93, 94, 95 ]
|
|
- atom: 51
|
|
pair_distance: 2.35280051
|
|
displacements:
|
|
- [ 0.0000000000000000, 0.0300000000000000, 0.0000000000000000 ]
|
|
- [ 0.0000000000000000, -0.0300000000000000, 0.0000000000000000 ]
|
|
- [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
- [ -0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
displacement_ids: [ 96, 97, 98, 99 ]
|
|
- atom: 52
|
|
pair_distance: 4.50526997
|
|
displacements:
|
|
- [ 0.0000000000000000, 0.0300000000000000, 0.0000000000000000 ]
|
|
- [ 0.0000000000000000, -0.0300000000000000, 0.0000000000000000 ]
|
|
- [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
- [ -0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
displacement_ids: [ 100, 101, 102, 103 ]
|
|
- atom: 53
|
|
pair_distance: 5.92108477
|
|
displacements:
|
|
- [ 0.0000000000000000, 0.0300000000000000, 0.0000000000000000 ]
|
|
- [ 0.0000000000000000, -0.0300000000000000, 0.0000000000000000 ]
|
|
- [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
- [ -0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
displacement_ids: [ 104, 105, 106, 107 ]
|
|
- atom: 54
|
|
pair_distance: 7.05840153
|
|
displacements:
|
|
- [ 0.0000000000000000, 0.0300000000000000, 0.0000000000000000 ]
|
|
- [ 0.0000000000000000, -0.0300000000000000, 0.0000000000000000 ]
|
|
- [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
- [ -0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
|
displacement_ids: [ 108, 109, 110, 111 ]
|
|
|
|
displacement_pair_info:
|
|
number_of_singles: 1
|
|
number_of_pairs: 110
|