Materials id 28788 / Ba9(AuO6)2 / Pnma (62)

Phonon band structure

../../_images/mp-28788-band.png

Phonon DOS

../../_images/mp-28788-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-28788-tprops.png

POSCAR.yaml

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

lattice:
- [     7.1242668599999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    17.1683139599999990,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.1191085800000007 ] # c
points:
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  coordinates: [  0.2052677800000000,  0.7500000000000000,  0.2270928000000000 ]
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  coordinates: [  0.1773246500000000,  0.4054277800000000,  0.8762182800000000 ]
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- symbol: O  # 24
  coordinates: [  0.8226753500000000,  0.9054277800000000,  0.1237817200000000 ]
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- symbol: O  # 25
  coordinates: [  0.8226753500000000,  0.5945722200000000,  0.1237817200000000 ]
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- symbol: O  # 26
  coordinates: [  0.3226753500000000,  0.9054277800000000,  0.3762182800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6773246500000000,  0.4054277800000000,  0.6237817200000000 ]
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- symbol: O  # 28
  coordinates: [  0.1773246500000000,  0.0945722200000000,  0.8762182800000000 ]
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- symbol: O  # 29
  coordinates: [  0.9903340700000000,  0.1548389600000000,  0.2997493500000000 ]
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- symbol: O  # 30
  coordinates: [  0.4903340700000000,  0.3451610400000000,  0.2002506500000000 ]
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- symbol: O  # 31
  coordinates: [  0.5096659300000000,  0.8451610400000000,  0.7997493500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0096659300000000,  0.6548389600000000,  0.7002506500000000 ]
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- symbol: O  # 33
  coordinates: [  0.0096659300000000,  0.8451610400000000,  0.7002506500000000 ]
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- symbol: O  # 34
  coordinates: [  0.5096659300000000,  0.6548389600000000,  0.7997493500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4903340700000000,  0.1548389600000000,  0.2002506500000000 ]
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- symbol: O  # 36
  coordinates: [  0.9903340700000000,  0.3451610400000000,  0.2997493500000000 ]
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- symbol: O  # 37
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- symbol: O  # 38
  coordinates: [  0.1640458100000000,  0.0753373000000000,  0.5085797200000000 ]
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- symbol: O  # 39
  coordinates: [  0.8359541900000000,  0.5753373000000001,  0.4914202800000000 ]
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- symbol: O  # 40
  coordinates: [  0.3359541900000000,  0.9246626999999999,  0.0085797200000000 ]
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- symbol: O  # 41
  coordinates: [  0.3359541900000000,  0.5753373000000001,  0.0085797200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8359541900000000,  0.9246626999999999,  0.4914202800000000 ]
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- symbol: O  # 43
  coordinates: [  0.1640458100000000,  0.4246627000000000,  0.5085797200000000 ]
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- symbol: O  # 44
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- symbol: O  # 45
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- symbol: O  # 46
  coordinates: [  0.9398826600000000,  0.2500000000000000,  0.5518500700000000 ]
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- symbol: O  # 47
  coordinates: [  0.0601173400000000,  0.7500000000000000,  0.4481499300000000 ]
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- symbol: O  # 48
  coordinates: [  0.5601173400000000,  0.7500000000000000,  0.0518500700000000 ]
  mass: 15.999400
- symbol: Ba # 49
  coordinates: [  0.1846661100000000,  0.5571409200000000,  0.8221506900000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.6846661100000000,  0.9428590800000000,  0.6778493100000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.3153338900000000,  0.4428590800000000,  0.3221506900000000 ]
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- symbol: Ba # 52
  coordinates: [  0.8153338900000000,  0.0571409200000000,  0.1778493100000000 ]
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- symbol: Ba # 53
  coordinates: [  0.8153338900000000,  0.4428590800000000,  0.1778493100000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.3153338900000000,  0.0571409200000000,  0.3221506900000000 ]
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- symbol: Ba # 55
  coordinates: [  0.6846661100000000,  0.5571409200000000,  0.6778493100000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.1846661100000000,  0.9428590800000000,  0.8221506900000000 ]
  mass: 137.327000
- symbol: Ba # 57
  coordinates: [  0.1601945400000000,  0.2500000000000000,  0.1800691400000000 ]
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- symbol: Ba # 58
  coordinates: [  0.6601945400000000,  0.2500000000000000,  0.3199308600000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.3398054600000000,  0.7500000000000000,  0.6800691400000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.8398054600000000,  0.7500000000000000,  0.8199308600000000 ]
  mass: 137.327000
- symbol: Ba # 61
  coordinates: [  0.1755049300000000,  0.2500000000000000,  0.4353996800000000 ]
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- symbol: Ba # 62
  coordinates: [  0.6755049300000000,  0.2500000000000000,  0.0646003200000000 ]
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- symbol: Ba # 63
  coordinates: [  0.3244950700000000,  0.7500000000000000,  0.9353996800000000 ]
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- symbol: Ba # 64
  coordinates: [  0.8244950700000000,  0.7500000000000000,  0.5646003200000000 ]
  mass: 137.327000
- symbol: Ba # 65
  coordinates: [  0.3316998800000000,  0.4201388800000000,  0.0512843500000000 ]
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- symbol: Ba # 66
  coordinates: [  0.8316998799999999,  0.0798611200000000,  0.4487156500000000 ]
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- symbol: Ba # 67
  coordinates: [  0.1683001200000000,  0.5798611200000000,  0.5512843500000000 ]
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- symbol: Ba # 68
  coordinates: [  0.6683001200000001,  0.9201388800000000,  0.9487156500000000 ]
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- symbol: Ba # 69
  coordinates: [  0.6683001200000001,  0.5798611200000000,  0.9487156500000000 ]
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- symbol: Ba # 70
  coordinates: [  0.1683001200000000,  0.9201388800000000,  0.5512843500000000 ]
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- symbol: Ba # 71
  coordinates: [  0.8316998799999999,  0.4201388800000000,  0.4487156500000000 ]
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- symbol: Ba # 72
  coordinates: [  0.3316998800000000,  0.0798611200000000,  0.0512843500000000 ]
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- symbol: Ba # 73
  coordinates: [  0.8955420700000000,  0.7500000000000000,  0.1007533800000000 ]
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- symbol: Ba # 74
  coordinates: [  0.3955420700000000,  0.7500000000000000,  0.3992466200000000 ]
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- symbol: Ba # 75
  coordinates: [  0.6044579300000000,  0.2500000000000000,  0.6007533800000000 ]
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- symbol: Ba # 76
  coordinates: [  0.1044579300000000,  0.2500000000000000,  0.8992466200000000 ]
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- symbol: Ba # 77
  coordinates: [  0.4690781400000000,  0.6409141500000000,  0.1868394500000000 ]
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- symbol: Ba # 78
  coordinates: [  0.9690781400000000,  0.8590858500000000,  0.3131605500000000 ]
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- symbol: Ba # 79
  coordinates: [  0.0309218600000000,  0.3590858500000000,  0.6868394500000000 ]
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- symbol: Ba # 80
  coordinates: [  0.5309218600000000,  0.1409141500000000,  0.8131605500000000 ]
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- symbol: Ba # 81
  coordinates: [  0.5309218600000000,  0.3590858500000000,  0.8131605500000000 ]
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- symbol: Ba # 82
  coordinates: [  0.0309218600000000,  0.1409141500000000,  0.6868394500000000 ]
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- symbol: Ba # 83
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- symbol: Ba # 84
  coordinates: [  0.4690781400000000,  0.8590858500000000,  0.1868394500000000 ]
  mass: 137.327000
- symbol: Au # 85
  coordinates: [  0.0796433900000000,  0.5836229200000000,  0.0644360200000000 ]
  mass: 196.966569
- symbol: Au # 86
  coordinates: [  0.5796433900000000,  0.9163770800000000,  0.4355639800000000 ]
  mass: 196.966569
- symbol: Au # 87
  coordinates: [  0.4203566100000000,  0.4163770800000000,  0.5644360200000000 ]
  mass: 196.966569
- symbol: Au # 88
  coordinates: [  0.9203566100000000,  0.0836229200000000,  0.9355639800000000 ]
  mass: 196.966569
- symbol: Au # 89
  coordinates: [  0.9203566100000000,  0.4163770800000000,  0.9355639800000000 ]
  mass: 196.966569
- symbol: Au # 90
  coordinates: [  0.4203566100000000,  0.0836229200000000,  0.5644360200000000 ]
  mass: 196.966569
- symbol: Au # 91
  coordinates: [  0.5796433900000000,  0.5836229200000000,  0.4355639800000000 ]
  mass: 196.966569
- symbol: Au # 92
  coordinates: [  0.0796433900000000,  0.9163770800000000,  0.0644360200000000 ]
  mass: 196.966569
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

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