Materials id 554817 / Ba3CaSb2O9 / C2/c (15)

Phonon band structure

../../_images/mp-554817-band.png

Phonon DOS

../../_images/mp-554817-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-554817-tprops.png

POSCAR.yaml

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

lattice:
- [     6.0124480399999998,     0.0000000000000000,    -0.0099431900000000 ] # a
- [     0.0000000000000000,    10.3697668699999994,     0.0000000000000000 ] # b
- [    -0.5583008800000000,     0.0000000000000000,    14.8857011600000000 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.0000000000000000,  0.9920167700000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.0099709300000000,  0.6671378200000000,  0.5909093200000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.9900290700000000,  0.6671378200000000,  0.9090906800000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.0099709300000000,  0.3328621800000000,  0.0909093200000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.9900290700000000,  0.3328621800000000,  0.4090906800000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.0000000000000000,  0.0079832300000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.5000000000000000,  0.4920167700000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.5099709300000000,  0.1671378200000000,  0.5909093200000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.4900290700000000,  0.1671378200000000,  0.9090906800000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.5099709300000000,  0.8328621800000000,  0.0909093200000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.4900290700000000,  0.8328621800000000,  0.4090906800000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.5000000000000000,  0.5079832300000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ca # 13
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 14
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 15
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 16
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Sb # 17
  coordinates: [  0.9786521900000000,  0.6658704100000000,  0.3456182600000000 ]
  mass: 121.760000
- symbol: Sb # 18
  coordinates: [  0.9786521900000000,  0.3341295900000000,  0.8456182600000000 ]
  mass: 121.760000
- symbol: Sb # 19
  coordinates: [  0.0213478100000000,  0.6658704100000000,  0.1543817400000000 ]
  mass: 121.760000
- symbol: Sb # 20
  coordinates: [  0.0213478100000000,  0.3341295900000000,  0.6543817400000000 ]
  mass: 121.760000
- symbol: Sb # 21
  coordinates: [  0.4786521900000000,  0.1658704100000000,  0.3456182600000000 ]
  mass: 121.760000
- symbol: Sb # 22
  coordinates: [  0.4786521900000000,  0.8341295900000000,  0.8456182600000000 ]
  mass: 121.760000
- symbol: Sb # 23
  coordinates: [  0.5213478100000000,  0.1658704100000000,  0.1543817400000000 ]
  mass: 121.760000
- symbol: Sb # 24
  coordinates: [  0.5213478100000000,  0.8341295900000000,  0.6543817400000000 ]
  mass: 121.760000
- symbol: O  # 25
  coordinates: [  0.2181139300000000,  0.2621653200000000,  0.7640256900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9523200400000000,  0.8287011600000000,  0.4088177500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9523200400000000,  0.1712988400000000,  0.9088177500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2823137700000000,  0.4115807200000000,  0.6036501500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7818860700000000,  0.7378346800000000,  0.2359743100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7176862300000000,  0.5884192800000000,  0.3963498500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2181139300000000,  0.7378346800000000,  0.2640256900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8067907100000000,  0.5885924000000000,  0.0696743900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0000000000000000,  0.4819929700000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1932092900000000,  0.5885924000000000,  0.4303256100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2823137700000000,  0.5884192800000000,  0.1036501500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0476799600000000,  0.1712988400000000,  0.5911822500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7818860700000000,  0.2621653200000000,  0.7359743100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8067907100000000,  0.4114076000000000,  0.5696743900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1932092900000000,  0.4114076000000000,  0.9303256100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7176862300000000,  0.4115807200000000,  0.8963498500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0476799600000000,  0.8287011600000000,  0.0911822500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0000000000000000,  0.5180070300000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7181139300000000,  0.7621653200000000,  0.7640256900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4523200400000000,  0.3287011600000000,  0.4088177500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4523200400000000,  0.6712988400000000,  0.9088177500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7823137700000000,  0.9115807200000000,  0.6036501500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2818860700000000,  0.2378346800000000,  0.2359743100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2176862300000000,  0.0884192800000000,  0.3963498500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7181139300000000,  0.2378346800000000,  0.2640256900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3067907100000000,  0.0885924000000000,  0.0696743900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5000000000000000,  0.9819929700000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6932092900000000,  0.0885924000000000,  0.4303256100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7823137700000000,  0.0884192800000000,  0.1036501500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5476799600000000,  0.6712988400000000,  0.5911822500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2818860700000000,  0.7621653200000000,  0.7359743100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3067907100000000,  0.9114076000000000,  0.5696743900000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6932092900000000,  0.9114076000000000,  0.9303256100000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.2176862300000000,  0.9115807200000000,  0.8963498500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5476799600000000,  0.3287011600000000,  0.0911822500000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5000000000000000,  0.0180070300000000,  0.2500000000000000 ]
  mass: 15.999400
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

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.

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