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phonopy/example/Al-ABACUS/abacus-pw/mesh.yaml

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mesh: [ 8, 8, 8 ]
nqpoint: 60
reciprocal_lattice:
- [ -0.13084403, 0.13084403, 0.13084403 ] # a*
- [ 0.13084403, -0.13084403, 0.13084403 ] # b*
- [ 0.13084403, 0.13084403, -0.13084403 ] # c*
natom: 1
lattice:
- [ 0.000000000000000, 3.821343698739000, 3.821343698739000 ] # a
- [ 3.821343698739000, 0.000000000000000, 3.821343698739000 ] # b
- [ 3.821343698739000, 3.821343698739000, 0.000000000000000 ] # c
points:
- symbol: Al # 1
coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 26.981539
magnetic_moment: 0.00000000
phonon:
- q-position: [ 0.0625000, 0.0625000, 0.0625000 ]
distance_from_gamma: 0.014164281
weight: 2
band:
- # 1
frequency: 1.0659698966
- # 2
frequency: 1.0659698966
- # 3
frequency: 1.8450027513
- q-position: [ 0.1875000, 0.0625000, 0.0625000 ]
distance_from_gamma: 0.035645993
weight: 6
band:
- # 1
frequency: 2.4454146225
- # 2
frequency: 2.5329187709
- # 3
frequency: 4.4194735273
- q-position: [ 0.3125000, 0.0625000, 0.0625000 ]
distance_from_gamma: 0.062814503
weight: 6
band:
- # 1
frequency: 3.5671669824
- # 2
frequency: 3.6336916223
- # 3
frequency: 7.1227588399
- q-position: [ 0.4375000, 0.0625000, 0.0625000 ]
distance_from_gamma: 0.090695654
weight: 6
band:
- # 1
frequency: 4.0804478636
- # 2
frequency: 4.2167240392
- # 3
frequency: 9.0426909517
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distance_from_gamma: 0.109410861
weight: 6
band:
- # 1
frequency: 4.2097756303
- # 2
frequency: 4.3943504578
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frequency: 9.5927468259
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distance_from_gamma: 0.081367602
weight: 6
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frequency: 3.8769332192
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frequency: 4.1366957283
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frequency: 8.5452755322
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distance_from_gamma: 0.053625104
weight: 6
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frequency: 3.1562475018
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distance_from_gamma: 0.027122534
weight: 6
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distance_from_gamma: 0.042492844
weight: 6
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frequency: 5.3784034923
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distance_from_gamma: 0.062814503
weight: 12
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distance_from_gamma: 0.087696617
weight: 12
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distance_from_gamma: 0.114196088
weight: 12
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weight: 12
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weight: 12
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weight: 12
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weight: 6
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weight: 12
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weight: 12
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weight: 12
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