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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- [ -0.13082417, 0.13082417, 0.13082417 ] # a*
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- [ 0.13082417, -0.13082417, 0.13082417 ] # b*
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- [ 0.13082417, 0.13082417, -0.13082417 ] # c*
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natom: 1
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lattice:
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- [ 0.000000000000000, 3.821923845585321, 3.821923845585321 ] # a
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- [ 3.821923845585321, 0.000000000000000, 3.821923845585321 ] # b
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- [ 3.821923845585321, 3.821923845585321, 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: -0.0002925512
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eigenvector:
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- # atom 1
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- [ 0.00000000000000, 0.00000000000000 ]
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- [ 0.00000010050180, 0.99987801157974 ]
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- [ 0.00000000000000, -0.01561928165243 ]
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- # 2
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frequency: -0.0002925512
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eigenvector:
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- # atom 1
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- [ -0.00000000000000, 0.00000000000000 ]
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- [ -0.00000000156996, -0.01561928165243 ]
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- [ 0.00000000000000, -0.99987801157974 ]
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- # 3
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frequency: -0.0002925512
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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: 0.0065412
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band:
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- # 1
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frequency: 0.4581593702
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eigenvector:
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- # atom 1
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- [ 0.04447646660454, 0.00000000000000 ]
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- [ 0.99901043233711, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 0.9107488676
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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: 0.4581593702
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eigenvector:
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- # atom 1
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- [ 0.99901043233711, 0.00000000000000 ]
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- [ -0.04447646660454, 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: 0.0130824
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band:
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- # 1
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frequency: 0.9132851726
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eigenvector:
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- # atom 1
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- [ -0.06278252073386, 0.00000000000000 ]
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- [ 0.99802723163765, -0.00000000000000 ]
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- [ 0.00000000000000, -0.00000000000000 ]
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- # 2
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frequency: 1.8116110350
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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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- [ -0.99227787671367, -0.12403473458921 ]
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- # 3
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frequency: 0.9132851726
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eigenvector:
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- # atom 1
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- [ 0.99802723163765, 0.00000000000000 ]
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- [ 0.06278252073386, -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: 0.0196236
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band:
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- # 1
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frequency: 1.3623736273
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eigenvector:
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- # atom 1
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- [ 0.04885461905416, 0.00000000000000 ]
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- [ 0.99880590016132, -0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 2.6929640133
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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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- [ -0.99987795203470, 0.01562309300054 ]
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- # 3
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frequency: 1.3623736273
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eigenvector:
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- # atom 1
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- [ 0.99880590016132, 0.00000000000000 ]
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- [ -0.04885461905416, 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: 0.0261648
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band:
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- # 1
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frequency: 1.8024805544
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eigenvector:
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- # atom 1
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- [ -0.01062072794351, 0.00000000000000 ]
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- [ 0.99994359847841, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 3.5457052352
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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: 1.8024805544
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eigenvector:
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- # atom 1
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- [ 0.99994359847841, 0.00000000000000 ]
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- [ 0.01062072794351, 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: 0.0327060
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band:
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- # 1
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frequency: 2.2307489179
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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: 4.3614896713
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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: 2.2307489179
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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: 0.0392472
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band:
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- # 1
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frequency: 2.6444343609
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eigenvector:
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- # atom 1
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- [ 0.04577454582936, 0.00000000000000 ]
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- [ 0.99895179611136, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 5.1329411911
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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: 2.6444343609
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eigenvector:
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- # atom 1
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- [ 0.99895179611136, 0.00000000000000 ]
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- [ -0.04577454582936, 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: 0.0457885
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band:
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- # 1
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frequency: 3.0409279003
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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: 5.8538292150
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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: 3.0409279003
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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: 0.0523297
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band:
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- # 1
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frequency: 3.4177753296
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eigenvector:
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- # atom 1
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- [ 0.02896309952538, 0.00000000000000 ]
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- [ 0.99958048143503, 0.00000000000000 ]
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- [ -0.00000000000000, 0.00000000000000 ]
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- # 2
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frequency: 6.5192027904
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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: 3.4177753296
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eigenvector:
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- # atom 1
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- [ 0.99958048143503, 0.00000000000000 ]
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- [ -0.02896309952538, 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: 0.0588709
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band:
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- # 1
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frequency: 3.7726930166
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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: 7.1254748995
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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: 3.7726930166
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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: [ 0.7500000, 0.7500000, 1.0000000 ]
|
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distance: 0.0654121
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band:
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- # 1
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frequency: 4.1035799416
|
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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: 7.6704508029
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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: 4.1035799416
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
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- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.7250000, 0.7250000, 1.0000000 ]
|
|
distance: 0.0719533
|
|
band:
|
|
- # 1
|
|
frequency: 4.4085259914
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
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frequency: 8.1532956618
|
|
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: 4.4085259914
|
|
eigenvector:
|
|
- # 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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|
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- q-position: [ 0.7000000, 0.7000000, 1.0000000 ]
|
|
distance: 0.0784945
|
|
band:
|
|
- # 1
|
|
frequency: 4.6858166925
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
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- [ 0.00000000000000, 0.00000000000000 ]
|
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- # 2
|
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frequency: 8.5744387357
|
|
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: 4.6858166925
|
|
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: 0.0850357
|
|
band:
|
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- # 1
|
|
frequency: 4.9339347211
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.44209825908960, 0.00000000000000 ]
|
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- [ 0.89696662664223, 0.00000000000000 ]
|
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- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 8.9354142743
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
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- # 3
|
|
frequency: 4.9339347211
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.89696662664223, 0.00000000000000 ]
|
|
- [ 0.44209825908960, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.6500000, 0.6500000, 1.0000000 ]
|
|
distance: 0.0915769
|
|
band:
|
|
- # 1
|
|
frequency: 5.1515586684
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.06620387021903, 0.00000000000000 ]
|
|
- [ 0.99780611722319, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 9.2386429416
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.1515586684
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.99780611722319, 0.00000000000000 ]
|
|
- [ -0.06620387021903, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.6250000, 0.6250000, 1.0000000 ]
|
|
distance: 0.0981181
|
|
band:
|
|
- # 1
|
|
frequency: 5.3375596472
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.99995033537415, -0.00996628241237 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 9.4871622167
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- [ 0.99977373005707, 0.02127178149058 ]
|
|
- # 3
|
|
frequency: 5.3375596472
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.6000000, 0.6000000, 1.0000000 ]
|
|
distance: 0.1046593
|
|
band:
|
|
- # 1
|
|
frequency: 5.4909964025
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 9.6843194840
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -1.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.4909964025
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.5750000, 0.5750000, 1.0000000 ]
|
|
distance: 0.1112005
|
|
band:
|
|
- # 1
|
|
frequency: 5.6111096244
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 9.8334469158
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.6111096244
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.5500000, 0.5500000, 1.0000000 ]
|
|
distance: 0.1177417
|
|
band:
|
|
- # 1
|
|
frequency: 5.6973161540
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 9.9375418972
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -1.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.6973161540
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.5250000, 0.5250000, 1.0000000 ]
|
|
distance: 0.1242830
|
|
band:
|
|
- # 1
|
|
frequency: 5.7492037206
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 9.9989795461
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.99999237069278, 0.00390622019802 ]
|
|
- # 3
|
|
frequency: 5.7492037206
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.5000000, 0.5000000, 1.0000000 ]
|
|
distance: 0.1308242
|
|
band:
|
|
- # 1
|
|
frequency: 5.7665267584
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 1.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 10.0192837669
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -1.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.7665267584
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.5000000, 0.5000000, 1.0000000 ]
|
|
distance: 0.1308242
|
|
band:
|
|
- # 1
|
|
frequency: 5.7665267584
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 1.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7665267584
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 10.0192837669
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -1.00000000000000 ]
|
|
|
|
- q-position: [ 0.4937500, 0.4937500, 0.9875000 ]
|
|
distance: 0.1331368
|
|
band:
|
|
- # 1
|
|
frequency: 5.7720511512
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118651, 0.00000000000000 ]
|
|
- [ -0.70710678118659, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7668402648
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118659, -0.00000000000000 ]
|
|
- [ 0.70710678118651, -0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 10.0161432216
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.00717533909301, -0.99997425692310 ]
|
|
|
|
- q-position: [ 0.4875000, 0.4875000, 0.9750000 ]
|
|
distance: 0.1354495
|
|
band:
|
|
- # 1
|
|
frequency: 5.7885370468
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118656, 0.00000000000000 ]
|
|
- [ -0.70710678118654, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7677569677
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118654, 0.00000000000000 ]
|
|
- [ 0.70710678118656, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 10.0067312514
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.02877003787009, -0.99958605678598 ]
|
|
|
|
- q-position: [ 0.4812500, 0.4812500, 0.9625000 ]
|
|
distance: 0.1377622
|
|
band:
|
|
- # 1
|
|
frequency: 5.8157258470
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7692060472
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.9910767666
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00216866498981, -0.99999764844332 ]
|
|
|
|
- q-position: [ 0.4750000, 0.4750000, 0.9500000 ]
|
|
distance: 0.1400748
|
|
band:
|
|
- # 1
|
|
frequency: 5.8531971155
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118656, 0.00000000000000 ]
|
|
- [ -0.70710678118654, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7710715400
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118654, 0.00000000000000 ]
|
|
- [ 0.70710678118656, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.9692276636
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.11563460342070, 0.99329181940240 ]
|
|
|
|
- q-position: [ 0.4687500, 0.4687500, 0.9375000 ]
|
|
distance: 0.1423875
|
|
band:
|
|
- # 1
|
|
frequency: 5.9003835035
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118654, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7731953650
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118654, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.9412503965
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.04580811660741, -0.99895025724652 ]
|
|
|
|
- q-position: [ 0.4625000, 0.4625000, 0.9250000 ]
|
|
distance: 0.1447002
|
|
band:
|
|
- # 1
|
|
frequency: 5.9565899581
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7753814043
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.9072293840
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.62495079980258, -0.78066413893948 ]
|
|
|
|
- q-position: [ 0.4562500, 0.4562500, 0.9125000 ]
|
|
distance: 0.1470128
|
|
band:
|
|
- # 1
|
|
frequency: 6.0210158192
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118654, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7774004979
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118654, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.8672662560
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.09152130165531, 0.99580311876561 ]
|
|
|
|
- q-position: [ 0.4500000, 0.4500000, 0.9000000 ]
|
|
distance: 0.1493255
|
|
band:
|
|
- # 1
|
|
frequency: 6.0927783597
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7789961842
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.8214789496
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.34303873073299, -0.93932125985581 ]
|
|
|
|
- q-position: [ 0.4437500, 0.4437500, 0.8875000 ]
|
|
distance: 0.1516382
|
|
band:
|
|
- # 1
|
|
frequency: 6.1709364286
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7798910017
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.7700006624
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.42507074887482, 0.90516012862421 ]
|
|
|
|
- q-position: [ 0.4375000, 0.4375000, 0.8750000 ]
|
|
distance: 0.1539508
|
|
band:
|
|
- # 1
|
|
frequency: 6.2545130699
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7797931624
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.7129786740
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.28302606704203, 0.95911221730031 ]
|
|
|
|
- q-position: [ 0.4312500, 0.4312500, 0.8625000 ]
|
|
distance: 0.1562635
|
|
band:
|
|
- # 1
|
|
frequency: 6.3425162710
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7784034087
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.6505730495
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.51887405359990, 0.85485069836832 ]
|
|
|
|
- q-position: [ 0.4250000, 0.4250000, 0.8500000 ]
|
|
distance: 0.1585762
|
|
band:
|
|
- # 1
|
|
frequency: 6.4339572807
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7754218728
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.5829552370
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 1.00000000000000 ]
|
|
|
|
- q-position: [ 0.4187500, 0.4187500, 0.8375000 ]
|
|
distance: 0.1608888
|
|
band:
|
|
- # 1
|
|
frequency: 6.5278662076
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7705547764
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.5103065767
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.72888604879712, -0.68463503260418 ]
|
|
|
|
- q-position: [ 0.4125000, 0.4125000, 0.8250000 ]
|
|
distance: 0.1632015
|
|
band:
|
|
- # 1
|
|
frequency: 6.6233048257
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7635208221
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.4328167361
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.64527400113912, -0.76395121798052 ]
|
|
|
|
- q-position: [ 0.4062500, 0.4062500, 0.8125000 ]
|
|
distance: 0.1655142
|
|
band:
|
|
- # 1
|
|
frequency: 6.7193766800
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7540571532
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.3506820906
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.80790974887511, -0.58930623420473 ]
|
|
|
|
- q-position: [ 0.4000000, 0.4000000, 0.8000000 ]
|
|
distance: 0.1678268
|
|
band:
|
|
- # 1
|
|
frequency: 6.8152346949
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7419247763
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.2641040682
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.79602783377549, -0.60526001673223 ]
|
|
|
|
- q-position: [ 0.3937500, 0.3937500, 0.7875000 ]
|
|
distance: 0.1701395
|
|
band:
|
|
- # 1
|
|
frequency: 6.9100865474
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7269133625
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.1732874768
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.96620964333596, 0.25775749285829 ]
|
|
|
|
- q-position: [ 0.3875000, 0.3875000, 0.7750000 ]
|
|
distance: 0.1724522
|
|
band:
|
|
- # 1
|
|
frequency: 7.0031980951
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.7088453622
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.0784388360
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3812500, 0.3812500, 0.7625000 ]
|
|
distance: 0.1747648
|
|
band:
|
|
- # 1
|
|
frequency: 7.0938951456
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.6875793842
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 8.9797647322
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.98713759200253, 0.15987299476597 ]
|
|
|
|
- q-position: [ 0.3750000, 0.3750000, 0.7500000 ]
|
|
distance: 0.1770775
|
|
band:
|
|
- # 1
|
|
frequency: 7.1815638371
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.6630128035
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 3
|
|
frequency: 8.8774702198
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3750000, 0.3750000, 0.7500000 ]
|
|
distance: 0.1770775
|
|
band:
|
|
- # 1
|
|
frequency: 5.6630128035
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.1815638371
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 8.8774702198
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3562500, 0.3562500, 0.7125000 ]
|
|
distance: 0.1840155
|
|
band:
|
|
- # 1
|
|
frequency: 5.5690971076
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.4211436740
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 8.5508601810
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.94868349276072, -0.31622718188561 ]
|
|
|
|
- q-position: [ 0.3375000, 0.3375000, 0.6750000 ]
|
|
distance: 0.1909535
|
|
band:
|
|
- # 1
|
|
frequency: 5.4457249394
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.6168376532
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 8.1985979514
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.77159097547235, 0.63611898774493 ]
|
|
|
|
- q-position: [ 0.3187500, 0.3187500, 0.6375000 ]
|
|
distance: 0.1978915
|
|
band:
|
|
- # 1
|
|
frequency: 5.2965860686
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.7605764963
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 7.8251785067
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.81600097683075, 0.57805052185018 ]
|
|
|
|
- q-position: [ 0.3000000, 0.3000000, 0.6000000 ]
|
|
distance: 0.2048295
|
|
band:
|
|
- # 1
|
|
frequency: 5.1277802584
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.8472459757
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 7.4342672140
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.61427879026089, 0.78908907471566 ]
|
|
|
|
- q-position: [ 0.2812500, 0.2812500, 0.5625000 ]
|
|
distance: 0.2117675
|
|
band:
|
|
- # 1
|
|
frequency: 4.9465897222
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.8736458760
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 7.0286410419
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.60518862062154, -0.79608211477850 ]
|
|
|
|
- q-position: [ 0.2625000, 0.2625000, 0.5250000 ]
|
|
distance: 0.2187055
|
|
band:
|
|
- # 1
|
|
frequency: 4.7598924611
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.8375203863
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 3
|
|
frequency: 6.6102537870
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 1.00000000000000 ]
|
|
|
|
- q-position: [ 0.2437500, 0.2437500, 0.4875000 ]
|
|
distance: 0.2256435
|
|
band:
|
|
- # 1
|
|
frequency: 4.5724822684
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.7367794663
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 6.1804038401
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.26828757565228, 0.96333886911648 ]
|
|
|
|
- q-position: [ 0.2250000, 0.2250000, 0.4500000 ]
|
|
distance: 0.2325815
|
|
band:
|
|
- # 1
|
|
frequency: 4.3856753945
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.5690018616
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.7399663336
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.40848394308355, 0.91276550561626 ]
|
|
|
|
- q-position: [ 0.2062500, 0.2062500, 0.4125000 ]
|
|
distance: 0.2395195
|
|
band:
|
|
- # 1
|
|
frequency: 4.1966061101
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.3312698852
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 5.2896423589
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.76109510205549, -0.64864030527493 ]
|
|
|
|
- q-position: [ 0.1875000, 0.1875000, 0.3750000 ]
|
|
distance: 0.2464575
|
|
band:
|
|
- # 1
|
|
frequency: 3.9984666424
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 7.0203348222
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 4.8301783331
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.66671048595559, 0.74531679701779 ]
|
|
|
|
- q-position: [ 0.1687500, 0.1687500, 0.3375000 ]
|
|
distance: 0.2533955
|
|
band:
|
|
- # 1
|
|
frequency: 3.7816560694
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.6330594825
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 4.3625180257
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.82638762954994, -0.56310166553371 ]
|
|
|
|
- q-position: [ 0.1500000, 0.1500000, 0.3000000 ]
|
|
distance: 0.2603335
|
|
band:
|
|
- # 1
|
|
frequency: 3.5355134461
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 6.1670431964
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 3.8878655891
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.99361069010104, 0.11286184703843 ]
|
|
|
|
- q-position: [ 0.1312500, 0.1312500, 0.2625000 ]
|
|
distance: 0.2672715
|
|
band:
|
|
- # 1
|
|
frequency: 3.2501786104
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 5.6213132080
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 3.4076565136
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.99916368758372, -0.04088918456138 ]
|
|
|
|
- q-position: [ 0.1125000, 0.1125000, 0.2250000 ]
|
|
distance: 0.2742095
|
|
band:
|
|
- # 1
|
|
frequency: 2.9181864700
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 4.9969671265
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 2.9234511168
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0937500, 0.0937500, 0.1875000 ]
|
|
distance: 0.2811475
|
|
band:
|
|
- # 1
|
|
frequency: 2.5355702699
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 4.2976698150
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 3
|
|
frequency: 2.4367791293
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.87961232803377, -0.47569123638240 ]
|
|
|
|
- q-position: [ 0.0750000, 0.0750000, 0.1500000 ]
|
|
distance: 0.2880855
|
|
band:
|
|
- # 1
|
|
frequency: 2.1024153337
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 3.5299374946
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 3
|
|
frequency: 1.9489722339
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.99540279100113, 0.09577726069986 ]
|
|
|
|
- q-position: [ 0.0562500, 0.0562500, 0.1125000 ]
|
|
distance: 0.2950235
|
|
band:
|
|
- # 1
|
|
frequency: 1.6229097854
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, -0.00000000000000 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 2.7031745385
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 3
|
|
frequency: 1.4610229399
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.99713546440020, -0.07563640416762 ]
|
|
|
|
- q-position: [ 0.0375000, 0.0375000, 0.0750000 ]
|
|
distance: 0.3019615
|
|
band:
|
|
- # 1
|
|
frequency: 1.1049827358
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 1.8294590487
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ -0.70710678118655, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 3
|
|
frequency: 0.9735026114
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -1.00000000000000 ]
|
|
|
|
- q-position: [ 0.0187500, 0.0187500, 0.0375000 ]
|
|
distance: 0.3088995
|
|
band:
|
|
- # 1
|
|
frequency: 0.5596274836
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118656, 0.00000000000000 ]
|
|
- [ 0.70710678118654, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- # 2
|
|
frequency: 0.9230989292
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.70710678118654, 0.00000000000000 ]
|
|
- [ -0.70710678118656, -0.00000000000000 ]
|
|
- [ -0.00000000000000, -0.00000000000000 ]
|
|
- # 3
|
|
frequency: 0.4865593662
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, -0.00000000000000 ]
|
|
- [ -0.99679700494820, 0.07997331383847 ]
|
|
|
|
- q-position: [ 0.0000000, 0.0000000, 0.0000000 ]
|
|
distance: 0.3158375
|
|
band:
|
|
- # 1
|
|
frequency: -0.0002925512
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: -0.0002925512
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.99987801158128, 0.00000000000000 ]
|
|
- [ 0.01561928155438, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: -0.0002925512
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.01561928155438, 0.00000000000000 ]
|
|
- [ -0.99987801158128, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0000000, 0.0000000, 0.0000000 ]
|
|
distance: 0.3158375
|
|
band:
|
|
- # 1
|
|
frequency: -0.0002925512
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.99987801158128, 0.00000000000000 ]
|
|
- [ 0.01561928155438, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: -0.0002925512
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.00000000000000, 0.00000000000000 ]
|
|
- [ -0.01561928155438, 0.00000000000000 ]
|
|
- [ -0.99987801158128, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: -0.0002925512
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 1.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0250000, 0.0250000, 0.0250000 ]
|
|
distance: 0.3215023
|
|
band:
|
|
- # 1
|
|
frequency: 0.4378217337
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.70754312229709, 0.00000000000000 ]
|
|
- [ -0.70666934384674, -0.00045003806435 ]
|
|
- [ -0.00087377845036, 0.00045003806435 ]
|
|
- # 2
|
|
frequency: 0.4378217337
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.40749159102580, 0.00000000000000 ]
|
|
- [ 0.40900402441205, 0.00078141817945 ]
|
|
- [ -0.81649561543787, -0.00078141817945 ]
|
|
- # 3
|
|
frequency: 0.7433931240
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918961, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0500000, 0.0500000, 0.0500000 ]
|
|
distance: 0.3271672
|
|
band:
|
|
- # 1
|
|
frequency: 0.8668490247
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.56823052688989, 0.00000000000000 ]
|
|
- [ 0.79188975388751, -0.00078618612765 ]
|
|
- [ -0.22365922699760, 0.00078618612765 ]
|
|
- # 2
|
|
frequency: 0.8668490247
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.58632818026861, 0.00000000000000 ]
|
|
- [ 0.19893739151926, -0.00076191964259 ]
|
|
- [ -0.78526557178787, 0.00076191964259 ]
|
|
- # 3
|
|
frequency: 1.4815560107
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918962, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.0750000, 0.0750000, 0.0750000 ]
|
|
distance: 0.3328320
|
|
band:
|
|
- # 1
|
|
frequency: 1.2788632023
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.33866842105972, 0.00000000000000 ]
|
|
- [ 0.81273759444953, -0.00314022187139 ]
|
|
- [ -0.47406917338981, 0.00314022187139 ]
|
|
- # 2
|
|
frequency: 1.2788632023
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.74294708239792, 0.00000000000000 ]
|
|
- [ -0.07818157828652, -0.00143145320597 ]
|
|
- [ -0.66476550411140, 0.00143145320597 ]
|
|
- # 3
|
|
frequency: 2.2095134322
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918962, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.1000000, 0.1000000, 0.1000000 ]
|
|
distance: 0.3384969
|
|
band:
|
|
- # 1
|
|
frequency: 1.6667544769
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.54182594852326, 0.00000000000000 ]
|
|
- [ 0.79989046851527, -0.00113653125718 ]
|
|
- [ -0.25806451999200, 0.00113653125718 ]
|
|
- # 2
|
|
frequency: 1.6667544769
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.61081200722770, 0.00000000000000 ]
|
|
- [ 0.16382794918988, -0.00100816964821 ]
|
|
- [ -0.77463995641758, 0.00100816964821 ]
|
|
- # 3
|
|
frequency: 2.9227591940
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918962, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.1250000, 0.1250000, 0.1250000 ]
|
|
distance: 0.3441617
|
|
band:
|
|
- # 1
|
|
frequency: 2.0249680202
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.60498393703989, 0.00000000000000 ]
|
|
- [ -0.77735507397784, 0.00092629243256 ]
|
|
- [ 0.17237113693794, -0.00092629243256 ]
|
|
- # 2
|
|
frequency: 2.0249680202
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.54832572672671, 0.00000000000000 ]
|
|
- [ 0.24976759820714, -0.00102200574474 ]
|
|
- [ -0.79809332493385, 0.00102200574474 ]
|
|
- # 3
|
|
frequency: 3.6173926461
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918962, 0.00000000000000 ]
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.1500000, 0.1500000, 0.1500000 ]
|
|
distance: 0.3498266
|
|
band:
|
|
- # 1
|
|
frequency: 2.3498231444
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.80850480962574, 0.00000000000000 ]
|
|
- [ 0.50293858202561, 0.00100897778395 ]
|
|
- [ 0.30556622760013, -0.00100897778395 ]
|
|
- # 2
|
|
frequency: 2.3498231444
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.11395893768683, 0.00000000000000 ]
|
|
- [ 0.64316964222802, 0.00715839764470 ]
|
|
- [ -0.75712857991486, -0.00715839764470 ]
|
|
- # 3
|
|
frequency: 4.2901540629
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, -0.00000000000000 ]
|
|
- [ -0.57735026918963, -0.00000000000000 ]
|
|
|
|
- q-position: [ 0.1750000, 0.1750000, 0.1750000 ]
|
|
distance: 0.3554914
|
|
band:
|
|
- # 1
|
|
frequency: 2.6396684774
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.81227601189422, 0.00000000000000 ]
|
|
- [ 0.47793374047280, 0.00106436827922 ]
|
|
- [ 0.33434227142141, -0.00106436827922 ]
|
|
- # 2
|
|
frequency: 2.6396684774
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.08291168293968, 0.00000000000000 ]
|
|
- [ 0.66191853043831, 0.01042749092015 ]
|
|
- [ -0.74483021337800, -0.01042749092015 ]
|
|
- # 3
|
|
frequency: 4.9383503654
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, -0.00000000000000 ]
|
|
- [ -0.57735026918963, -0.00000000000000 ]
|
|
|
|
- q-position: [ 0.2000000, 0.2000000, 0.2000000 ]
|
|
distance: 0.3611563
|
|
band:
|
|
- # 1
|
|
frequency: 2.8948441671
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.76182988592479, 0.00000000000000 ]
|
|
- [ 0.12653115591751, 0.00055459224920 ]
|
|
- [ 0.63529873000728, -0.00055459224920 ]
|
|
- # 2
|
|
frequency: 2.8948441671
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.29373779392254, 0.00000000000000 ]
|
|
- [ 0.80663136360738, -0.00143837449142 ]
|
|
- [ -0.51289356968484, 0.00143837449142 ]
|
|
- # 3
|
|
frequency: 5.5596812027
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, -0.00000000000000 ]
|
|
- [ -0.57735026918963, -0.00000000000000 ]
|
|
|
|
- q-position: [ 0.2250000, 0.2250000, 0.2250000 ]
|
|
distance: 0.3668211
|
|
band:
|
|
- # 1
|
|
frequency: 3.1174363820
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.66080075016477, 0.00000000000000 ]
|
|
- [ -0.08493890621065, 0.00024052283921 ]
|
|
- [ 0.74573965637543, -0.00024052283921 ]
|
|
- # 2
|
|
frequency: 3.1174363820
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.47959257213633, 0.00000000000000 ]
|
|
- [ 0.81206642659345, -0.00033140144742 ]
|
|
- [ -0.33247385445712, 0.00033140144742 ]
|
|
- # 3
|
|
frequency: 6.1519935232
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, -0.00000000000000 ]
|
|
- [ -0.57735026918963, -0.00000000000000 ]
|
|
|
|
- q-position: [ 0.2500000, 0.2500000, 0.2500000 ]
|
|
distance: 0.3724860
|
|
band:
|
|
- # 1
|
|
frequency: 3.3108325228
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.30860669992418, 0.00000000000000 ]
|
|
- [ 0.50035032074589, -0.00000000000000 ]
|
|
- [ -0.80895702067007, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 3.3108325228
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.75592894601845, 0.00000000000000 ]
|
|
- [ 0.64522571492165, -0.00000000000000 ]
|
|
- [ 0.11070323109680, 0.00000000000000 ]
|
|
- # 3
|
|
frequency: 6.7130072050
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, -0.00000000000000 ]
|
|
- [ -0.57735026918963, -0.00000000000000 ]
|
|
|
|
- q-position: [ 0.2750000, 0.2750000, 0.2750000 ]
|
|
distance: 0.3781509
|
|
band:
|
|
- # 1
|
|
frequency: 3.4791182042
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.28985069609350, 0.00000000000000 ]
|
|
- [ 0.80597669882698, 0.00102083897775 ]
|
|
- [ -0.51612600273348, -0.00102083897775 ]
|
|
- # 2
|
|
frequency: 3.4791182042
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.76331726080365, 0.00000000000000 ]
|
|
- [ 0.13064086358823, -0.00038763814667 ]
|
|
- [ 0.63267639721541, 0.00038763814667 ]
|
|
- # 3
|
|
frequency: 7.2400617458
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, -0.00000000000000 ]
|
|
- [ 0.57735026918963, -0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3000000, 0.3000000, 0.3000000 ]
|
|
distance: 0.3838157
|
|
band:
|
|
- # 1
|
|
frequency: 3.6263949326
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.70707643014224, 0.00655148359610 ]
|
|
- [ -0.70707643014224, -0.00655148359610 ]
|
|
- # 2
|
|
frequency: 3.6263949326
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.81649658092773, 0.00000000000000 ]
|
|
- [ 0.40824829046386, 0.00000000000000 ]
|
|
- [ 0.40824829046386, -0.00000000000000 ]
|
|
- # 3
|
|
frequency: 7.7299323418
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3250000, 0.3250000, 0.3250000 ]
|
|
distance: 0.3894806
|
|
band:
|
|
- # 1
|
|
frequency: 3.7561294410
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.19692221206492, 0.00000000000000 ]
|
|
- [ 0.78468710730856, -0.00317914598686 ]
|
|
- [ -0.58776489524364, 0.00317914598686 ]
|
|
- # 2
|
|
frequency: 3.7561294410
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.79239403648824, 0.00000000000000 ]
|
|
- [ 0.22565921012704, 0.00079006710220 ]
|
|
- [ 0.56673482636120, -0.00079006710220 ]
|
|
- # 3
|
|
frequency: 8.1787528223
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, -0.00000000000000 ]
|
|
- [ 0.57735026918963, -0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3500000, 0.3500000, 0.3500000 ]
|
|
distance: 0.3951454
|
|
band:
|
|
- # 1
|
|
frequency: 3.8706562285
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.46816018418777, -0.00000000000000 ]
|
|
- [ -0.81339876370514, 0.00306727542328 ]
|
|
- [ 0.34523857951737, -0.00306727542328 ]
|
|
- # 2
|
|
frequency: 3.8706562285
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.66894895814848, 0.00000000000000 ]
|
|
- [ -0.07095845074990, 0.00214661553715 ]
|
|
- [ 0.73990740889838, -0.00214661553715 ]
|
|
- # 3
|
|
frequency: 8.5820650610
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.3750000, 0.3750000, 0.3750000 ]
|
|
distance: 0.4008103
|
|
band:
|
|
- # 1
|
|
frequency: 3.9709318159
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.79578323207965, 0.00000000000000 ]
|
|
- [ 0.55615203722178, -0.00065172307270 ]
|
|
- [ 0.23963119485787, 0.00065172307270 ]
|
|
- # 2
|
|
frequency: 3.9709318159
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.18274494304231, 0.00000000000000 ]
|
|
- [ 0.59779017988695, -0.00283800079267 ]
|
|
- [ -0.78053512292926, 0.00283800079267 ]
|
|
- # 3
|
|
frequency: 8.9349935050
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4000000, 0.4000000, 0.4000000 ]
|
|
distance: 0.4064751
|
|
band:
|
|
- # 1
|
|
frequency: 4.0565836615
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.60710325391628, 0.00000000000000 ]
|
|
- [ 0.77637763194522, -0.00219050705372 ]
|
|
- [ -0.16927437802894, 0.00219050705372 ]
|
|
- # 2
|
|
frequency: 4.0565836615
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.54597830153856, 0.00000000000000 ]
|
|
- [ -0.25277204771604, 0.00243574507685 ]
|
|
- [ 0.79875034925460, -0.00243574507685 ]
|
|
- # 3
|
|
frequency: 9.2325236572
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, -0.00000000000000 ]
|
|
- [ 0.57735026918963, -0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4250000, 0.4250000, 0.4250000 ]
|
|
distance: 0.4121400
|
|
band:
|
|
- # 1
|
|
frequency: 4.1262259754
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.09405651054028, 0.00000000000000 ]
|
|
- [ 0.74942374848511, -0.00236658615706 ]
|
|
- [ -0.65536723794483, 0.00236658615706 ]
|
|
- # 2
|
|
frequency: 4.1262259754
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.81106105780740, 0.00000000000000 ]
|
|
- [ -0.32407566373039, -0.00027444645959 ]
|
|
- [ -0.48698539407700, 0.00027444645959 ]
|
|
- # 3
|
|
frequency: 9.4698482202
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.57735026918963, 0.00000000000000 ]
|
|
- [ 0.57735026918963, -0.00000000000000 ]
|
|
- [ 0.57735026918963, -0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4500000, 0.4500000, 0.4500000 ]
|
|
distance: 0.4178048
|
|
band:
|
|
- # 1
|
|
frequency: 4.1779540146
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.00000000000000, 0.00000000000000 ]
|
|
- [ 0.70707643014224, -0.00655148359610 ]
|
|
- [ -0.70707643014224, 0.00655148359610 ]
|
|
- # 2
|
|
frequency: 4.1779540146
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.81649658092773, 0.00000000000000 ]
|
|
- [ 0.40824829046386, 0.00000000000000 ]
|
|
- [ 0.40824829046386, -0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.6427361098
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.4750000, 0.4750000, 0.4750000 ]
|
|
distance: 0.4234697
|
|
band:
|
|
- # 1
|
|
frequency: 4.2098965538
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ 0.49629172668692, 0.00000000000000 ]
|
|
- [ 0.31334391503325, -0.00034683577952 ]
|
|
- [ -0.80963564172017, 0.00034683577952 ]
|
|
- # 2
|
|
frequency: 4.2098965538
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.64835267307908, 0.00000000000000 ]
|
|
- [ 0.75397749754076, -0.00026549088951 ]
|
|
- [ -0.10562482446169, 0.00026549088951 ]
|
|
- # 3
|
|
frequency: 9.7478779871
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
|
|
- q-position: [ 0.5000000, 0.5000000, 0.5000000 ]
|
|
distance: 0.4291345
|
|
band:
|
|
- # 1
|
|
frequency: 4.2207068172
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.09925833339709, 0.00000000000000 ]
|
|
- [ 0.75149157304214, -0.00000000000000 ]
|
|
- [ -0.65223323964505, 0.00000000000000 ]
|
|
- # 2
|
|
frequency: 4.2207068172
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.81044089847311, 0.00000000000000 ]
|
|
- [ 0.31926021097737, 0.00000000000000 ]
|
|
- [ 0.49118068749574, -0.00000000000000 ]
|
|
- # 3
|
|
frequency: 9.7831664402
|
|
eigenvector:
|
|
- # atom 1
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|
|
- [ -0.57735026918963, 0.00000000000000 ]
|