mirror of https://github.com/phonopy/phonopy.git
2125 lines
62 KiB
YAML
2125 lines
62 KiB
YAML
calculator: abacus
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length_unit: au
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nqpoint: 84
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npath: 4
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segment_nqpoint:
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- 21
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- 21
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- 21
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- 21
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reciprocal_lattice:
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- [ -0.13084403, 0.13084403, 0.13084403 ] # a*
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- [ 0.13084403, -0.13084403, 0.13084403 ] # b*
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- [ 0.13084403, 0.13084403, -0.13084403 ] # c*
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natom: 1
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lattice:
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- [ 0.000000000000000, 3.821343698739000, 3.821343698739000 ] # a
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- [ 3.821343698739000, 0.000000000000000, 3.821343698739000 ] # b
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- [ 3.821343698739000, 3.821343698739000, 0.000000000000000 ] # c
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points:
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- symbol: Al # 1
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coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
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mass: 26.981539
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magnetic_moment: 0.00000000
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phonon:
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- q-position: [ 1.0000000, 1.0000000, 1.0000000 ]
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distance: 0.0000000
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band:
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- # 1
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frequency: 0.0008274596
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eigenvector:
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- # atom 1
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- [ -0.00000000000000, 0.00000000000000 ]
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- [ -0.94156076491817, 0.00000000000000 ]
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- [ -0.33684317711170, 0.00000000000000 ]
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- # 2
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frequency: 0.0008274596
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eigenvector:
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- # atom 1
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ -0.33684317711170, 0.00000000000000 ]
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- [ 0.94156076491817, 0.00000000000000 ]
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- # 3
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frequency: 0.0008274596
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eigenvector:
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- # atom 1
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- [ 1.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- q-position: [ 0.9750000, 0.9750000, 1.0000000 ]
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distance: 0.0065422
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band:
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- # 1
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frequency: 0.4553000710
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eigenvector:
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- # atom 1
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- [ 0.02549700102472, 0.00000000000000 ]
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- [ 0.99967489862392, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 0.9079339170
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eigenvector:
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- # atom 1
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- [ -0.00000000000000, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- [ 1.00000000000000, 0.00000000000000 ]
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- # 3
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frequency: 0.4553000710
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eigenvector:
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- # atom 1
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- [ 0.99967489862392, 0.00000000000000 ]
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- [ -0.02549700102472, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- q-position: [ 0.9500000, 0.9500000, 1.0000000 ]
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distance: 0.0130844
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band:
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- # 1
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frequency: 0.9076578150
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eigenvector:
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- # atom 1
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- [ 0.07882041882585, 0.00000000000000 ]
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- [ 0.99688883110210, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 1.8059702716
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eigenvector:
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- # atom 1
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- [ -0.00000000000000, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- [ 1.00000000000000, 0.00000000000000 ]
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- # 3
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frequency: 0.9076578150
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eigenvector:
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- # atom 1
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- [ 0.99688883110210, 0.00000000000000 ]
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- [ -0.07882041882585, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- q-position: [ 0.9250000, 0.9250000, 1.0000000 ]
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distance: 0.0196266
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band:
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- # 1
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frequency: 1.3541588902
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eigenvector:
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- # atom 1
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- [ -0.05367566059083, 0.00000000000000 ]
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- [ 0.99855842265745, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 2.6844781831
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eigenvector:
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- # atom 1
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ 1.00000000000000, 0.00000000000000 ]
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- # 3
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frequency: 1.3541588902
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eigenvector:
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- # atom 1
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- [ -0.99855842265745, 0.00000000000000 ]
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- [ -0.05367566059083, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- q-position: [ 0.9000000, 0.9000000, 1.0000000 ]
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distance: 0.0261688
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band:
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- # 1
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frequency: 1.7919377992
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eigenvector:
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- # atom 1
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- [ -0.00890116346336, 0.00000000000000 ]
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- [ 0.99996038385978, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 3.5343479234
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eigenvector:
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- # atom 1
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ 1.00000000000000, 0.00000000000000 ]
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- # 3
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frequency: 1.7919377992
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eigenvector:
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- # atom 1
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- [ 0.99996038385978, 0.00000000000000 ]
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- [ 0.00890116346336, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- q-position: [ 0.8750000, 0.8750000, 1.0000000 ]
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distance: 0.0327110
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band:
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- # 1
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frequency: 2.2182034492
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eigenvector:
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- # atom 1
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ -1.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 4.3472305332
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eigenvector:
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- # atom 1
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- [ -0.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ -1.00000000000000, 0.00000000000000 ]
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- # 3
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frequency: 2.2182034492
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eigenvector:
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- # atom 1
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- [ -1.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- q-position: [ 0.8500000, 0.8500000, 1.0000000 ]
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distance: 0.0392532
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band:
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- # 1
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frequency: 2.6302613049
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eigenvector:
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- # atom 1
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- [ 0.01570050530518, 0.00000000000000 ]
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- [ 0.99987673947000, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 5.1157501139
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eigenvector:
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- # atom 1
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ 1.00000000000000, 0.00000000000000 ]
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- # 3
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frequency: 2.6302613049
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eigenvector:
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- # atom 1
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- [ 0.99987673947000, 0.00000000000000 ]
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- [ -0.01570050530518, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- q-position: [ 0.8250000, 0.8250000, 1.0000000 ]
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distance: 0.0457954
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band:
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- # 1
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frequency: 3.0255336681
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eigenvector:
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- # atom 1
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ -1.00000000000000, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 5.8336814114
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eigenvector:
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- # atom 1
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- [ -0.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ -1.00000000000000, 0.00000000000000 ]
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- # 3
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frequency: 3.0255336681
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eigenvector:
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- # atom 1
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- [ 1.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- q-position: [ 0.8000000, 0.8000000, 1.0000000 ]
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distance: 0.0523376
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band:
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- # 1
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frequency: 3.4015776579
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eigenvector:
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- # atom 1
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- [ -0.06629618547758, 0.00000000000000 ]
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- [ 0.99779998786887, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 6.4960847367
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eigenvector:
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- # atom 1
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- [ 1.00000000000000, 0.00000000000000 ]
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- # 3
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frequency: 3.4015776579
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eigenvector:
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- # atom 1
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- [ 0.99779998786887, 0.00000000000000 ]
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- [ 0.06629618547758, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- q-position: [ 0.7750000, 0.7750000, 1.0000000 ]
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distance: 0.0588798
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band:
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- # 1
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frequency: 3.7561006503
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eigenvector:
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- # atom 1
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- [ 0.08636437488282, 0.00000000000000 ]
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- [ 0.99626361709695, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 7.0993909727
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eigenvector:
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- # atom 1
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ 1.00000000000000, 0.00000000000000 ]
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- # 3
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frequency: 3.7561006503
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eigenvector:
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- # atom 1
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- [ 0.99626361709695, 0.00000000000000 ]
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- [ -0.08636437488282, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
|
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- q-position: [ 0.7500000, 0.7500000, 1.0000000 ]
|
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distance: 0.0654220
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band:
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- # 1
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frequency: 4.0869730500
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|
eigenvector:
|
|
- # atom 1
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ -1.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 7.6414303976
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eigenvector:
|
|
- # atom 1
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- [ -0.00000000000000, 0.00000000000000 ]
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- [ 0.00000000000000, 0.00000000000000 ]
|
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- [ -1.00000000000000, 0.00000000000000 ]
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- # 3
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frequency: 4.0869730500
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.7250000, 0.7250000, 1.0000000 ]
|
|
distance: 0.0719642
|
|
band:
|
|
- # 1
|
|
frequency: 4.3922383818
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
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- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
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frequency: 8.1214004788
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
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- [ 1.00000000000000, 0.00000000000000 ]
|
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- # 3
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frequency: 4.3922383818
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
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- [ 0.00000000000000, 0.00000000000000 ]
|
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- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
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- q-position: [ 0.7000000, 0.7000000, 1.0000000 ]
|
|
distance: 0.0785064
|
|
band:
|
|
- # 1
|
|
frequency: 4.6701207955
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
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- [ 1.00000000000000, 0.00000000000000 ]
|
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- [ 0.00000000000000, 0.00000000000000 ]
|
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- # 2
|
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frequency: 8.5397698299
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
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- [ -0.00000000000000, 0.00000000000000 ]
|
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- [ 1.00000000000000, 0.00000000000000 ]
|
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- # 3
|
|
frequency: 4.6701207955
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
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- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
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- q-position: [ 0.6750000, 0.6750000, 1.0000000 ]
|
|
distance: 0.0850486
|
|
band:
|
|
- # 1
|
|
frequency: 4.9190301830
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.23676854835802, 0.00000000000000 ]
|
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- [ 0.97156608344900, 0.00000000000000 ]
|
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- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 8.8981183411
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
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- # 3
|
|
frequency: 4.9190301830
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.97156608344900, 0.00000000000000 ]
|
|
- [ 0.23676854835802, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.6500000, 0.6500000, 1.0000000 ]
|
|
distance: 0.0915908
|
|
band:
|
|
- # 1
|
|
frequency: 5.1375651914
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.09322352735418, 0.00000000000000 ]
|
|
- [ 0.99564520485344, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 9.1989172276
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.1375651914
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.99564520485344, 0.00000000000000 ]
|
|
- [ 0.09322352735418, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.6250000, 0.6250000, 1.0000000 ]
|
|
distance: 0.0981330
|
|
band:
|
|
- # 1
|
|
frequency: 5.3245144871
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 9.4452573921
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.3245144871
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.6000000, 0.6000000, 1.0000000 ]
|
|
distance: 0.1046752
|
|
band:
|
|
- # 1
|
|
frequency: 5.4788566715
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -1.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 9.6405398393
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -1.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.4788566715
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.5750000, 0.5750000, 1.0000000 ]
|
|
distance: 0.1112174
|
|
band:
|
|
- # 1
|
|
frequency: 5.5997592728
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 9.7881473777
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.5997592728
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.5500000, 0.5500000, 1.0000000 ]
|
|
distance: 0.1177596
|
|
band:
|
|
- # 1
|
|
frequency: 5.6865772320
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 9.8911216123
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -1.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.6865772320
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.5250000, 0.5250000, 1.0000000 ]
|
|
distance: 0.1243018
|
|
band:
|
|
- # 1
|
|
frequency: 5.7388512682
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 9.9518721408
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -1.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.7388512682
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.5000000, 0.5000000, 1.0000000 ]
|
|
distance: 0.1308440
|
|
band:
|
|
- # 1
|
|
frequency: 5.7563064567
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.99931389679752, -0.03703695002766 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 9.9719448102
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ 0.00000000000000, -1.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.7563064567
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.5000000, 0.5000000, 1.0000000 ]
|
|
distance: 0.1308440
|
|
band:
|
|
- # 1
|
|
frequency: 5.7563064567
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7563064567
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.99931389679752, -0.03703695002766 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.9719448102
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ 0.00000000000000, -1.00000000000000 ]
|
|
|
|
- q-position: [ 0.4937500, 0.4937500, 0.9875000 ]
|
|
distance: 0.1331570
|
|
band:
|
|
- # 1
|
|
frequency: 5.7564610484
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118658, 0.00000000000000 ]
|
|
- [ 0.70710678118651, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7617147961
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118651, 0.00000000000000 ]
|
|
- [ 0.70710678118658, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.9688061637
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4875000, 0.4875000, 0.9750000 ]
|
|
distance: 0.1354701
|
|
band:
|
|
- # 1
|
|
frequency: 5.7569028235
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118658, 0.00000000000000 ]
|
|
- [ 0.70710678118652, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7778552589
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118652, 0.00000000000000 ]
|
|
- [ 0.70710678118658, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.9594001214
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4812500, 0.4812500, 0.9625000 ]
|
|
distance: 0.1377831
|
|
band:
|
|
- # 1
|
|
frequency: 5.7575663651
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118656, 0.00000000000000 ]
|
|
- [ 0.70710678118653, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.8044772838
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118653, 0.00000000000000 ]
|
|
- [ 0.70710678118656, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.9437562840
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4750000, 0.4750000, 0.9500000 ]
|
|
distance: 0.1400961
|
|
band:
|
|
- # 1
|
|
frequency: 5.7583445701
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.8411733654
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.9219236846
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4687500, 0.4687500, 0.9375000 ]
|
|
distance: 0.1424091
|
|
band:
|
|
- # 1
|
|
frequency: 5.7590914658
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.8873933368
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.8939703395
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4625000, 0.4625000, 0.9250000 ]
|
|
distance: 0.1447221
|
|
band:
|
|
- # 1
|
|
frequency: 5.7596260128
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118654, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.9424627744
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118654, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.8599826260
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4562500, 0.4562500, 0.9125000 ]
|
|
distance: 0.1470351
|
|
band:
|
|
- # 1
|
|
frequency: 5.7597367677
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.0056042066
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.8200644936
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4500000, 0.4500000, 0.9000000 ]
|
|
distance: 0.1493482
|
|
band:
|
|
- # 1
|
|
frequency: 5.7591872524
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.0759597539
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.7743365155
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4437500, 0.4437500, 0.8875000 ]
|
|
distance: 0.1516612
|
|
band:
|
|
- # 1
|
|
frequency: 5.7577218621
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.1526139224
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.7229347918
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4375000, 0.4375000, 0.8750000 ]
|
|
distance: 0.1539742
|
|
band:
|
|
- # 1
|
|
frequency: 5.7550721386
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.2346154702
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.6660097158
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4312500, 0.4312500, 0.8625000 ]
|
|
distance: 0.1562872
|
|
band:
|
|
- # 1
|
|
frequency: 5.7509632332
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.3209975236
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.6037246152
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4250000, 0.4250000, 0.8500000 ]
|
|
distance: 0.1586002
|
|
band:
|
|
- # 1
|
|
frequency: 5.7451203938
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.4107953978
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.5362542848
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4187500, 0.4187500, 0.8375000 ]
|
|
distance: 0.1609133
|
|
band:
|
|
- # 1
|
|
frequency: 5.7372753203
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.5030618245
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.4637834265
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4125000, 0.4125000, 0.8250000 ]
|
|
distance: 0.1632263
|
|
band:
|
|
- # 1
|
|
frequency: 5.7271722487
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.5968795037
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.3865050130
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4062500, 0.4062500, 0.8125000 ]
|
|
distance: 0.1655393
|
|
band:
|
|
- # 1
|
|
frequency: 5.7145736445
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.6913710535
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.3046185970
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4000000, 0.4000000, 0.8000000 ]
|
|
distance: 0.1678523
|
|
band:
|
|
- # 1
|
|
frequency: 5.6992653999
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.7857065403
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.2183285828
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3937500, 0.3937500, 0.7875000 ]
|
|
distance: 0.1701653
|
|
band:
|
|
- # 1
|
|
frequency: 5.6810614531
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.8791088343
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.1278424838
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3875000, 0.3875000, 0.7750000 ]
|
|
distance: 0.1724783
|
|
band:
|
|
- # 1
|
|
frequency: 5.6598077589
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.9708570629
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.0333691858
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3812500, 0.3812500, 0.7625000 ]
|
|
distance: 0.1747914
|
|
band:
|
|
- # 1
|
|
frequency: 5.6353855611
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.0602884340
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 8.9351172391
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3750000, 0.3750000, 0.7500000 ]
|
|
distance: 0.1771044
|
|
band:
|
|
- # 1
|
|
frequency: 5.6077139236
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.1467986894
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 8.8332932004
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3750000, 0.3750000, 0.7500000 ]
|
|
distance: 0.1771044
|
|
band:
|
|
- # 1
|
|
frequency: 5.6077139236
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.1467986894
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 8.8332932004
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3562500, 0.3562500, 0.7125000 ]
|
|
distance: 0.1840434
|
|
band:
|
|
- # 1
|
|
frequency: 5.5049918266
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.3836175419
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 8.5083915768
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3375000, 0.3375000, 0.6750000 ]
|
|
distance: 0.1909825
|
|
band:
|
|
- # 1
|
|
frequency: 5.3739565448
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.5777070305
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 8.1582734060
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3187500, 0.3187500, 0.6375000 ]
|
|
distance: 0.1979215
|
|
band:
|
|
- # 1
|
|
frequency: 5.2187153469
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.7210174462
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 7.7873794934
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3000000, 0.3000000, 0.6000000 ]
|
|
distance: 0.2048606
|
|
band:
|
|
- # 1
|
|
frequency: 5.0456956917
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.8083639776
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 7.3992746152
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.2812500, 0.2812500, 0.5625000 ]
|
|
distance: 0.2117996
|
|
band:
|
|
- # 1
|
|
frequency: 4.8624037596
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.8364058500
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 6.9966002875
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.2625000, 0.2625000, 0.5250000 ]
|
|
distance: 0.2187387
|
|
band:
|
|
- # 1
|
|
frequency: 4.6758126339
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.8026979071
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 6.5811586594
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.2437500, 0.2437500, 0.4875000 ]
|
|
distance: 0.2256777
|
|
band:
|
|
- # 1
|
|
frequency: 4.4906541988
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.7049343709
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 6.1541029338
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.08062636565287, -0.99674439509917 ]
|
|
|
|
- q-position: [ 0.2250000, 0.2250000, 0.4500000 ]
|
|
distance: 0.2326168
|
|
band:
|
|
- # 1
|
|
frequency: 4.3080128374
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.5404742972
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.7161920524
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.2062500, 0.2062500, 0.4125000 ]
|
|
distance: 0.2395558
|
|
band:
|
|
- # 1
|
|
frequency: 4.1246420821
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.3061966965
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.2680581790
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.1875000, 0.1875000, 0.3750000 ]
|
|
distance: 0.2464949
|
|
band:
|
|
- # 1
|
|
frequency: 3.9332645240
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.9986818181
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 4.8104367718
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.1687500, 0.1687500, 0.3375000 ]
|
|
distance: 0.2534340
|
|
band:
|
|
- # 1
|
|
frequency: 3.7238024787
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.6146634097
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 4.3443199297
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.1500000, 0.1500000, 0.3000000 ]
|
|
distance: 0.2603730
|
|
band:
|
|
- # 1
|
|
frequency: 3.4851851864
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.1516567482
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 3.8710112021
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.1312500, 0.1312500, 0.2625000 ]
|
|
distance: 0.2673121
|
|
band:
|
|
- # 1
|
|
frequency: 3.2072532777
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.6086471946
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 3.3920801296
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.1125000, 0.1125000, 0.2250000 ]
|
|
distance: 0.2742511
|
|
band:
|
|
- # 1
|
|
frequency: 2.8823616342
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 4.9867256707
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 2.9092336496
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0937500, 0.0937500, 0.1875000 ]
|
|
distance: 0.2811902
|
|
band:
|
|
- # 1
|
|
frequency: 2.5064660807
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 4.2895765352
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 3
|
|
frequency: 2.4241362594
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.11635552789390, -0.99320762740151 ]
|
|
|
|
- q-position: [ 0.0750000, 0.0750000, 0.1500000 ]
|
|
distance: 0.2881292
|
|
band:
|
|
- # 1
|
|
frequency: 2.0796496905
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 3.5237525633
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 1.9382195562
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0562500, 0.0562500, 0.1125000 ]
|
|
distance: 0.2950683
|
|
band:
|
|
- # 1
|
|
frequency: 1.6061462645
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 2.6987039223
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 1.4525233379
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0375000, 0.0375000, 0.0750000 ]
|
|
distance: 0.3020073
|
|
band:
|
|
- # 1
|
|
frequency: 1.0939571464
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, -0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 1.8265580354
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 0.9676043893
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0187500, 0.0187500, 0.0375000 ]
|
|
distance: 0.3089464
|
|
band:
|
|
- # 1
|
|
frequency: 0.5541604171
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118657, -0.00000000000000 ]
|
|
- [ -0.70710678118652, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 0.9216723160
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118652, 0.00000000000000 ]
|
|
- [ -0.70710678118657, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 0.4835359104
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0000000, 0.0000000, 0.0000000 ]
|
|
distance: 0.3158854
|
|
band:
|
|
- # 1
|
|
frequency: 0.0008274596
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 0.0008274596
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.94156076491817, 0.00000000000000 ]
|
|
- [ -0.33684317711170, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 0.0008274596
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.33684317711170, 0.00000000000000 ]
|
|
- [ 0.94156076491817, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0000000, 0.0000000, 0.0000000 ]
|
|
distance: 0.3158854
|
|
band:
|
|
- # 1
|
|
frequency: 0.0008274596
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.94156076491817, 0.00000000000000 ]
|
|
- [ -0.33684317711170, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 0.0008274596
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.33684317711170, 0.00000000000000 ]
|
|
- [ 0.94156076491817, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 0.0008274596
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0250000, 0.0250000, 0.0250000 ]
|
|
distance: 0.3215511
|
|
band:
|
|
- # 1
|
|
frequency: 0.7426647661
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918964, 0.00000000000000 ]
|
|
- [ -0.57735026918962, 0.00000000000000 ]
|
|
- [ -0.57735026918962, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 0.4339814298
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.10224596797917, 0.00000000000000 ]
|
|
- [ -0.65041769303777, 0.00000000000000 ]
|
|
- [ 0.75266366101695, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 0.4339814298
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.81006939745842, 0.00000000000000 ]
|
|
- [ 0.49358230443372, 0.00000000000000 ]
|
|
- [ 0.31648709302473, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0500000, 0.0500000, 0.0500000 ]
|
|
distance: 0.3272169
|
|
band:
|
|
- # 1
|
|
frequency: 1.4799704225
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 0.8592205881
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.12356041264304, 0.00000000000000 ]
|
|
- [ -0.76074345165035, 0.00000000000000 ]
|
|
- [ 0.63718303900731, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 0.8592205881
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.80709323568851, 0.00000000000000 ]
|
|
- [ 0.29654016159329, 0.00000000000000 ]
|
|
- [ 0.51055307409522, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0750000, 0.0750000, 0.0750000 ]
|
|
distance: 0.3328826
|
|
band:
|
|
- # 1
|
|
frequency: 2.2068141302
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918962, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 1.2675403542
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.15801011556674, 0.00000000000000 ]
|
|
- [ 0.61292207130456, -0.05011437484467 ]
|
|
- [ -0.77093218687130, 0.05011437484467 ]
|
|
- # 3
|
|
frequency: 1.2675403542
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.80106146458637, 0.00000000000000 ]
|
|
- [ -0.53701399913888, 0.00988510683740 ]
|
|
- [ -0.26404746544748, -0.00988510683740 ]
|
|
|
|
- q-position: [ 0.1000000, 0.1000000, 0.1000000 ]
|
|
distance: 0.3385483
|
|
band:
|
|
- # 1
|
|
frequency: 2.9185616287
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918962, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 1.6518451059
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.16166530524303, 0.00000000000000 ]
|
|
- [ -0.77394032593823, 0.00000000000000 ]
|
|
- [ 0.61227502069519, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 1.6518451059
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.80033180353360, 0.00000000000000 ]
|
|
- [ 0.26015964051577, 0.00000000000000 ]
|
|
- [ 0.54017216301783, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.1250000, 0.1250000, 0.1250000 ]
|
|
distance: 0.3442140
|
|
band:
|
|
- # 1
|
|
frequency: 3.6111887972
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 2.0065600785
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.39966983073202, 0.00000000000000 ]
|
|
- [ -0.41676707928044, 0.00000000000000 ]
|
|
- [ 0.81643691001246, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 2.0065600785
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.71199065518398, 0.00000000000000 ]
|
|
- [ 0.70211955413214, 0.00000000000000 ]
|
|
- [ 0.00987110105183, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.1500000, 0.1500000, 0.1500000 ]
|
|
distance: 0.3498797
|
|
band:
|
|
- # 1
|
|
frequency: 4.2813242036
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 2.3279465910
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.15385996110580, 0.00000000000000 ]
|
|
- [ -0.77136884343169, 0.00000000000000 ]
|
|
- [ 0.61750888232589, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 2.3279465910
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.80186892883762, 0.00000000000000 ]
|
|
- [ 0.26768782947590, 0.00000000000000 ]
|
|
- [ 0.53418109936172, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.1750000, 0.1750000, 0.1750000 ]
|
|
distance: 0.3555454
|
|
band:
|
|
- # 1
|
|
frequency: 4.9261852299
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 2.6142599707
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.22158223893429, -0.00000000000000 ]
|
|
- [ 0.56977921748683, 0.00000000000000 ]
|
|
- [ -0.79136145642112, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 2.6142599707
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.78585493448571, 0.00000000000000 ]
|
|
- [ 0.58482331518738, 0.00000000000000 ]
|
|
- [ 0.20103161929832, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.2000000, 0.2000000, 0.2000000 ]
|
|
distance: 0.3612111
|
|
band:
|
|
- # 1
|
|
frequency: 5.5434165796
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 2.8657223642
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 2.8657223642
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.81649658092773, 0.00000000000000 ]
|
|
- [ 0.40824829046386, 0.00000000000000 ]
|
|
- [ 0.40824829046386, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.2250000, 0.2250000, 0.2250000 ]
|
|
distance: 0.3668768
|
|
band:
|
|
- # 1
|
|
frequency: 6.1308573722
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 3.0842960217
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.31824427322384, 0.00000000000000 ]
|
|
- [ -0.49206173674504, 0.00000000000000 ]
|
|
- [ 0.81030600996888, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 3.0842960217
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.75192236914917, 0.00000000000000 ]
|
|
- [ -0.65156880979535, 0.00000000000000 ]
|
|
- [ -0.10035355935382, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.2500000, 0.2500000, 0.2500000 ]
|
|
distance: 0.3725426
|
|
band:
|
|
- # 1
|
|
frequency: 6.6862770297
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 3.2732640973
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.66436383882992, 0.00000000000000 ]
|
|
- [ -0.07887223424533, 0.00000000000000 ]
|
|
- [ 0.74323607307525, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 3.2732640973
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.47464445253457, 0.00000000000000 ]
|
|
- [ -0.81267818804974, 0.00000000000000 ]
|
|
- [ 0.33803373551518, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.2750000, 0.2750000, 0.2750000 ]
|
|
distance: 0.3782083
|
|
band:
|
|
- # 1
|
|
frequency: 7.2071276906
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 3.4366563024
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.81649658092773, 0.00000000000000 ]
|
|
- [ 0.40824829046386, 0.00000000000000 ]
|
|
- [ 0.40824829046386, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 3.4366563024
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3000000, 0.3000000, 0.3000000 ]
|
|
distance: 0.3838740
|
|
band:
|
|
- # 1
|
|
frequency: 7.6903598358
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 3.5785923189
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.81649658092773, 0.00000000000000 ]
|
|
- [ 0.40824829046386, 0.00000000000000 ]
|
|
- [ 0.40824829046386, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 3.5785923189
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3250000, 0.3250000, 0.3250000 ]
|
|
distance: 0.3895397
|
|
band:
|
|
- # 1
|
|
frequency: 8.1323379780
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 3.7026468945
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.77525594575045, 0.00000000000000 ]
|
|
- [ -0.16574137135558, 0.00000000000000 ]
|
|
- [ -0.60951457439487, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 3.7026468945
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.25621257823387, 0.00000000000000 ]
|
|
- [ -0.79949763257175, 0.00000000000000 ]
|
|
- [ 0.54328505433788, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3500000, 0.3500000, 0.3500000 ]
|
|
distance: 0.3952054
|
|
band:
|
|
- # 1
|
|
frequency: 8.5288765599
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 3.8113525898
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.81649658092773, 0.00000000000000 ]
|
|
- [ 0.40824829046386, 0.00000000000000 ]
|
|
- [ 0.40824829046386, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 3.8113525898
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3750000, 0.3750000, 0.3750000 ]
|
|
distance: 0.4008711
|
|
band:
|
|
- # 1
|
|
frequency: 8.8753961923
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, -0.00000000000000 ]
|
|
- [ -0.57735026918963, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 3.9059371264
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.81226220907935, 0.00000000000000 ]
|
|
- [ 0.47792561905737, -0.00425740077063 ]
|
|
- [ 0.33433659002198, 0.00425740077063 ]
|
|
- # 3
|
|
frequency: 3.9059371264
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.08304679625491, 0.00000000000000 ]
|
|
- [ 0.66068275059529, -0.04164068827255 ]
|
|
- [ -0.74372954685020, 0.04164068827255 ]
|
|
|
|
- q-position: [ 0.4000000, 0.4000000, 0.4000000 ]
|
|
distance: 0.4065368
|
|
band:
|
|
- # 1
|
|
frequency: 9.1671811320
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 3.9863417088
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.78783859715834, 0.00000000000000 ]
|
|
- [ 0.20822396040212, 0.00000000000000 ]
|
|
- [ 0.57961463675622, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 3.9863417088
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.21442250696756, 0.00000000000000 ]
|
|
- [ -0.78949949270479, 0.00000000000000 ]
|
|
- [ 0.57507698573723, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4250000, 0.4250000, 0.4250000 ]
|
|
distance: 0.4122025
|
|
band:
|
|
- # 1
|
|
frequency: 9.3997039148
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 4.0514995494
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.81046691517050, 0.00000000000000 ]
|
|
- [ -0.49100952977623, 0.00000000000000 ]
|
|
- [ -0.31945738539427, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 4.0514995494
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.09904567673898, 0.00000000000000 ]
|
|
- [ -0.65236209909497, 0.00000000000000 ]
|
|
- [ 0.75140777583395, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4500000, 0.4500000, 0.4500000 ]
|
|
distance: 0.4178683
|
|
band:
|
|
- # 1
|
|
frequency: 9.5689743425
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, -0.00000000000000 ]
|
|
- [ 0.57735026918963, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 4.0997937382
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.65502564793584, 0.00000000000000 ]
|
|
- [ -0.74964688996770, -0.00298005573195 ]
|
|
- [ 0.09462124203186, 0.00298005573195 ]
|
|
- # 3
|
|
frequency: 4.0997937382
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.48745057925178, 0.00000000000000 ]
|
|
- [ -0.32352942678398, -0.00400453506426 ]
|
|
- [ 0.81098000603576, 0.00400453506426 ]
|
|
|
|
- q-position: [ 0.4750000, 0.4750000, 0.4750000 ]
|
|
distance: 0.4235340
|
|
band:
|
|
- # 1
|
|
frequency: 9.6718680500
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 4.1295796392
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.79381116809115, -0.00000000000000 ]
|
|
- [ 0.56242860981638, 0.00000000000000 ]
|
|
- [ 0.23138255827477, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 4.1295796392
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.19112952697171, 0.00000000000000 ]
|
|
- [ -0.59189587388888, 0.00000000000000 ]
|
|
- [ 0.78302540086059, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.5000000, 0.5000000, 0.5000000 ]
|
|
distance: 0.4291997
|
|
band:
|
|
- # 1
|
|
frequency: 9.7063938967
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 4.1396545728
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.74859155043170, 0.00000000000000 ]
|
|
- [ 0.09196969075553, 0.00000000000000 ]
|
|
- [ 0.65662185967617, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 4.1396545728
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.32600208172484, 0.00000000000000 ]
|
|
- [ -0.81130034059465, 0.00000000000000 ]
|
|
- [ 0.48529825886981, 0.00000000000000 ]
|