Materials id 567334 / Ag(BCl)6 / Pa-3 (205)

Phonon band structure

../../_images/mp-567334-band.png

Phonon DOS

../../_images/mp-567334-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-567334-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    12.2898801199999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.2898801199999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.2898801199999994 ] # c
points:
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  mass: 107.868200
- symbol: Ag # 2
  coordinates: [  0.6344457000000000,  0.8655543000000000,  0.1344457000000000 ]
  mass: 107.868200
- symbol: Ag # 3
  coordinates: [  0.1344457000000000,  0.8655543000000000,  0.3655543000000000 ]
  mass: 107.868200
- symbol: Ag # 4
  coordinates: [  0.8655543000000000,  0.3655543000000000,  0.1344457000000000 ]
  mass: 107.868200
- symbol: Ag # 5
  coordinates: [  0.3655543000000000,  0.3655543000000000,  0.3655543000000000 ]
  mass: 107.868200
- symbol: Ag # 6
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  mass: 107.868200
- symbol: Ag # 7
  coordinates: [  0.8655543000000000,  0.1344457000000000,  0.6344457000000000 ]
  mass: 107.868200
- symbol: Ag # 8
  coordinates: [  0.3655543000000000,  0.1344457000000000,  0.8655543000000000 ]
  mass: 107.868200
- symbol: B  # 9
  coordinates: [  0.9050777400000000,  0.0720316600000000,  0.0677966000000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.1323619400000000,  0.4714210400000000,  0.5303738600000000 ]
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- symbol: B  # 11
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- symbol: B  # 12
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- symbol: B  # 13
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- symbol: B  # 14
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- symbol: B  # 15
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- symbol: B  # 16
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- symbol: B  # 17
  coordinates: [  0.5720316600000001,  0.0677966000000000,  0.5949222600000000 ]
  mass: 10.811000
- symbol: B  # 18
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- symbol: B  # 19
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- symbol: B  # 20
  coordinates: [  0.4279683400000000,  0.9322034000000000,  0.4050777400000000 ]
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- symbol: B  # 21
  coordinates: [  0.4696261400000000,  0.6323619400000000,  0.0285789600000000 ]
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- symbol: B  # 22
  coordinates: [  0.4696261400000000,  0.8676380600000000,  0.5285789600000000 ]
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- symbol: B  # 23
  coordinates: [  0.9322034000000000,  0.4050777400000000,  0.4279683400000000 ]
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- symbol: B  # 24
  coordinates: [  0.0949222600000000,  0.9279683399999999,  0.9322034000000000 ]
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- symbol: B  # 25
  coordinates: [  0.0677966000000000,  0.5949222600000000,  0.5720316600000001 ]
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- symbol: B  # 26
  coordinates: [  0.0720316600000000,  0.4322034000000000,  0.4050777400000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.0949222600000000,  0.5720316600000001,  0.4322034000000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.6323619400000000,  0.0285789600000000,  0.4696261400000000 ]
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- symbol: B  # 29
  coordinates: [  0.5303738600000000,  0.3676380600000000,  0.9714210400000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.0677966000000000,  0.9050777400000000,  0.0720316600000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.5285789600000000,  0.0303738600000000,  0.3676380600000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.9050777400000000,  0.4279683400000000,  0.5677966000000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.0303738600000000,  0.3676380600000000,  0.5285789600000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.9279683399999999,  0.9322034000000000,  0.0949222600000000 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.6323619400000000,  0.4714210400000000,  0.9696261400000000 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.9714210400000000,  0.5303738600000000,  0.3676380600000000 ]
  mass: 10.811000
- symbol: B  # 37
  coordinates: [  0.8676380600000000,  0.5285789600000000,  0.4696261400000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.4050777400000000,  0.4279683400000000,  0.9322034000000000 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.0285789600000000,  0.4696261400000000,  0.6323619400000000 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.5949222600000000,  0.5720316600000001,  0.0677966000000000 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.5677966000000000,  0.5949222600000000,  0.9279683399999999 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.4322034000000000,  0.4050777400000000,  0.0720316600000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.5677966000000000,  0.9050777400000000,  0.4279683400000000 ]
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- symbol: B  # 44
  coordinates: [  0.9714210400000000,  0.9696261400000000,  0.8676380600000000 ]
  mass: 10.811000
- symbol: B  # 45
  coordinates: [  0.3676380600000000,  0.5285789600000000,  0.0303738600000000 ]
  mass: 10.811000
- symbol: B  # 46
  coordinates: [  0.9696261400000000,  0.6323619400000000,  0.4714210400000000 ]
  mass: 10.811000
- symbol: B  # 47
  coordinates: [  0.5285789600000000,  0.4696261400000000,  0.8676380600000000 ]
  mass: 10.811000
- symbol: B  # 48
  coordinates: [  0.4322034000000000,  0.0949222600000000,  0.5720316600000001 ]
  mass: 10.811000
- symbol: B  # 49
  coordinates: [  0.9696261400000000,  0.8676380600000000,  0.9714210400000000 ]
  mass: 10.811000
- symbol: B  # 50
  coordinates: [  0.1323619400000000,  0.0285789600000000,  0.0303738600000000 ]
  mass: 10.811000
- symbol: B  # 51
  coordinates: [  0.8676380600000000,  0.9714210400000000,  0.9696261400000000 ]
  mass: 10.811000
- symbol: B  # 52
  coordinates: [  0.5720316600000001,  0.4322034000000000,  0.0949222600000000 ]
  mass: 10.811000
- symbol: B  # 53
  coordinates: [  0.9322034000000000,  0.0949222600000000,  0.9279683399999999 ]
  mass: 10.811000
- symbol: B  # 54
  coordinates: [  0.3676380600000000,  0.9714210400000000,  0.5303738600000000 ]
  mass: 10.811000
- symbol: B  # 55
  coordinates: [  0.5303738600000000,  0.1323619400000000,  0.4714210400000000 ]
  mass: 10.811000
- symbol: B  # 56
  coordinates: [  0.4714210400000000,  0.9696261400000000,  0.6323619400000000 ]
  mass: 10.811000
- symbol: Cl # 57
  coordinates: [  0.8021103600000000,  0.1479155700000000,  0.1353426400000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.7263261500000000,  0.5549264600000000,  0.4453202900000000 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.6479155700000000,  0.3646573600000000,  0.1978896400000000 ]
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- symbol: Cl # 60
  coordinates: [  0.0546797100000000,  0.2263261500000000,  0.5549264600000000 ]
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- symbol: Cl # 61
  coordinates: [  0.9450735400000000,  0.5546797100000000,  0.2263261500000000 ]
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- symbol: Cl # 62
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- symbol: Cl # 63
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- symbol: Cl # 64
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- symbol: Cl # 67
  coordinates: [  0.1978896400000000,  0.6479155700000000,  0.3646573600000000 ]
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- symbol: Cl # 68
  coordinates: [  0.8520844300000000,  0.8646573600000000,  0.1978896400000000 ]
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- symbol: Cl # 69
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- symbol: Cl # 70
  coordinates: [  0.0549264600000000,  0.4453202900000000,  0.7736738500000000 ]
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- symbol: Cl # 71
  coordinates: [  0.4450735400000000,  0.9453202900000000,  0.7736738500000000 ]
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- symbol: Cl # 72
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- symbol: Cl # 73
  coordinates: [  0.3646573600000000,  0.3021103600000000,  0.1479155700000000 ]
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- symbol: Cl # 74
  coordinates: [  0.1353426400000000,  0.6978896400000000,  0.6479155700000000 ]
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- symbol: Cl # 75
  coordinates: [  0.1353426400000000,  0.8021103600000000,  0.1479155700000000 ]
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- symbol: Cl # 76
  coordinates: [  0.6353426400000000,  0.6978896400000000,  0.8520844300000000 ]
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- symbol: Cl # 77
  coordinates: [  0.3520844300000000,  0.6353426400000000,  0.8021103600000000 ]
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- symbol: Cl # 78
  coordinates: [  0.3021103600000000,  0.1479155700000000,  0.3646573600000000 ]
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- symbol: Cl # 79
  coordinates: [  0.2263261500000000,  0.9450735400000000,  0.5546797100000000 ]
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- symbol: Cl # 80
  coordinates: [  0.6978896400000000,  0.6479155700000000,  0.1353426400000000 ]
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- symbol: Cl # 81
  coordinates: [  0.1479155700000000,  0.3646573600000000,  0.3021103600000000 ]
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  coordinates: [  0.3520844300000000,  0.8646573600000000,  0.3021103600000000 ]
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  coordinates: [  0.5549264600000000,  0.0546797100000000,  0.2263261500000000 ]
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- symbol: Cl # 86
  coordinates: [  0.6479155700000000,  0.1353426400000000,  0.6978896400000000 ]
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- symbol: Cl # 88
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- symbol: Cl # 89
  coordinates: [  0.3021103600000000,  0.3520844300000000,  0.8646573600000000 ]
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  coordinates: [  0.1978896400000000,  0.8520844300000000,  0.8646573600000000 ]
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- symbol: Cl # 91
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- symbol: Cl # 93
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- symbol: Cl # 95
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- symbol: Cl # 96
  coordinates: [  0.9453202900000000,  0.7263261500000000,  0.9450735400000000 ]
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- symbol: Cl # 99
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- symbol: Cl # 100
  coordinates: [  0.7736738500000000,  0.0549264600000000,  0.4453202900000000 ]
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- symbol: Cl # 101
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- symbol: Cl # 102
  coordinates: [  0.5546797100000000,  0.2736738500000000,  0.4450735400000000 ]
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- symbol: Cl # 103
  coordinates: [  0.2263261500000000,  0.5549264600000000,  0.0546797100000000 ]
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  coordinates: [  0.7263261500000000,  0.9450735400000000,  0.9453202900000000 ]
  mass: 35.453000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license