mirror of https://github.com/phonopy/phono3py.git
704 lines
30 KiB
YAML
704 lines
30 KiB
YAML
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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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physical_unit:
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atomic_mass: "AMU"
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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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supercell_matrix:
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- [ 1, 0, 0 ]
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- [ 0, 1, 0 ]
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- [ 0, 0, 1 ]
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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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- [ 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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phonon_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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phonon_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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phonon_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
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- 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
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- 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
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- symbol: Si # 47
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|
coordinates: [ 0.062500000000000, 0.812500000000000, 0.812500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 48
|
||
|
|
coordinates: [ 0.562500000000000, 0.812500000000000, 0.812500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 49
|
||
|
|
coordinates: [ 0.312500000000000, 0.062500000000000, 0.312500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 50
|
||
|
|
coordinates: [ 0.812500000000000, 0.062500000000000, 0.312500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 51
|
||
|
|
coordinates: [ 0.312500000000000, 0.562500000000000, 0.312500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 52
|
||
|
|
coordinates: [ 0.812500000000000, 0.562500000000000, 0.312500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 53
|
||
|
|
coordinates: [ 0.312500000000000, 0.062500000000000, 0.812500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 54
|
||
|
|
coordinates: [ 0.812500000000000, 0.062500000000000, 0.812500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 55
|
||
|
|
coordinates: [ 0.312500000000000, 0.562500000000000, 0.812500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 56
|
||
|
|
coordinates: [ 0.812500000000000, 0.562500000000000, 0.812500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 57
|
||
|
|
coordinates: [ 0.312500000000000, 0.312500000000000, 0.062500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 58
|
||
|
|
coordinates: [ 0.812500000000000, 0.312500000000000, 0.062500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 59
|
||
|
|
coordinates: [ 0.312500000000000, 0.812500000000000, 0.062500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 60
|
||
|
|
coordinates: [ 0.812500000000000, 0.812500000000000, 0.062500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 61
|
||
|
|
coordinates: [ 0.312500000000000, 0.312500000000000, 0.562500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 62
|
||
|
|
coordinates: [ 0.812500000000000, 0.312500000000000, 0.562500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 63
|
||
|
|
coordinates: [ 0.312500000000000, 0.812500000000000, 0.562500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
- symbol: Si # 64
|
||
|
|
coordinates: [ 0.812500000000000, 0.812500000000000, 0.562500000000000 ]
|
||
|
|
mass: 28.085500
|
||
|
|
reduced_to: 33
|
||
|
|
|
||
|
|
phonon_displacements:
|
||
|
|
- atom: 1
|
||
|
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displacement:
|
||
|
|
[ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
||
|
|
displacement_id: 1
|
||
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|
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|
||
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|
||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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|
||
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|
||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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|
||
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|
||
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||
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|
||
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|
||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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|
||
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||
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|
||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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|
||
|
|
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|
||
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|
||
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||
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||
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||
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||
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||
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||
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||
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||
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|
||
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||
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|
||
|
|
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|
||
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|
||
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|
||
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|
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||
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||
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||
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||
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||
|
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||
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pair_distance: 2.35280051
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||
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displacement:
|
||
|
|
[ 0.0000000000000000, -0.0300000000000000, 0.0000000000000000 ]
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||
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displacement_id: 10
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||
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forces:
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||
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||
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|
||
|
|
- atom: 5
|
||
|
|
pair_distance: 2.35280051
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||
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displacement:
|
||
|
|
[ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
||
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displacement_id: 11
|
||
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forces:
|
||
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||
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||
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|
||
|
|
- atom: 5
|
||
|
|
pair_distance: 2.35280051
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||
|
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displacement:
|
||
|
|
[ -0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
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||
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displacement_id: 12
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||
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forces:
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||
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||
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||
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||
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||
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||
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||
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||
|
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- [ 0.0720809100000000, 0.0714060500000000, -0.0715253900000000 ]
|
||
|
|
- atom: 7
|
||
|
|
pair_distance: 2.35280051
|
||
|
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displacement:
|
||
|
|
[ 0.0000000000000000, 0.0300000000000000, 0.0000000000000000 ]
|
||
|
|
displacement_id: 13
|
||
|
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forces:
|
||
|
|
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||
|
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||
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||
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||
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||
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||
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|
||
|
|
- [ 0.0988340800000000, 0.0981177400000000, -0.0716975900000000 ]
|
||
|
|
- atom: 7
|
||
|
|
pair_distance: 2.35280051
|
||
|
|
displacement:
|
||
|
|
[ 0.0000000000000000, -0.0300000000000000, 0.0000000000000000 ]
|
||
|
|
displacement_id: 14
|
||
|
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forces:
|
||
|
|
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|
||
|
|
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||
|
|
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||
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|
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||
|
|
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||
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|
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||
|
|
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|
||
|
|
- [ 0.0988175200000000, 0.0446820100000000, -0.0711014200000000 ]
|
||
|
|
- atom: 7
|
||
|
|
pair_distance: 2.35280051
|
||
|
|
displacement:
|
||
|
|
[ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
||
|
|
displacement_id: 15
|
||
|
|
forces:
|
||
|
|
- [ -0.3045249500000000, -0.0712705200000000, 0.0712705200000000 ]
|
||
|
|
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||
|
|
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||
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|
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||
|
|
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||
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|
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||
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|
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|
||
|
|
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|
||
|
|
- atom: 7
|
||
|
|
pair_distance: 2.35280051
|
||
|
|
displacement:
|
||
|
|
[ -0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
|
||
|
|
displacement_id: 16
|
||
|
|
forces:
|
||
|
|
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|
||
|
|
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||
|
|
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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_pair_info:
|
||
|
|
number_of_singles: 1
|
||
|
|
number_of_pairs: 15
|