Materials id 560233 / Sr5B3BrO9 / C222_1 (20)

Phonon band structure

../../_images/mp-560233-band.png

Phonon DOS

../../_images/mp-560233-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560233-tprops.png

POSCAR.yaml

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

lattice:
- [    10.0156234899999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.1042175400000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.5198786399999999 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.2581883900000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.6368297100000000,  0.1300738300000000,  0.4285687300000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.0000000000000000,  0.8635495200000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.0000000000000000,  0.1348556300000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.3631702900000000,  0.8699261700000001,  0.9285687300000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.7418116100000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.3631702900000000,  0.1300738300000000,  0.0714312700000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.0000000000000000,  0.1364504800000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.0000000000000000,  0.8651443700000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.6368297100000000,  0.8699261700000001,  0.5714312700000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.7581883900000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.1368297100000000,  0.6300738299999999,  0.4285687300000000 ]
  mass: 87.620000
- symbol: Sr # 13
  coordinates: [  0.5000000000000000,  0.3635495200000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 14
  coordinates: [  0.5000000000000000,  0.6348556300000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 15
  coordinates: [  0.8631702900000000,  0.3699261700000000,  0.9285687300000000 ]
  mass: 87.620000
- symbol: Sr # 16
  coordinates: [  0.2418116100000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 17
  coordinates: [  0.8631702900000000,  0.6300738299999999,  0.0714312700000000 ]
  mass: 87.620000
- symbol: Sr # 18
  coordinates: [  0.5000000000000000,  0.6364504800000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 19
  coordinates: [  0.5000000000000000,  0.3651443700000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 20
  coordinates: [  0.1368297100000000,  0.3699261700000000,  0.5714312700000000 ]
  mass: 87.620000
- symbol: B  # 21
  coordinates: [  0.8720936800000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.1279063200000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.8048634000000000,  0.2884383600000000,  0.5272624400000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.8048634000000000,  0.7115616400000000,  0.4727375600000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.1951366000000000,  0.7115616400000000,  0.0272624400000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.1951366000000000,  0.2884383600000000,  0.9727375600000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.3720936800000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.6279063200000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.3048634000000000,  0.7884383600000000,  0.5272624400000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.3048634000000000,  0.2115616400000000,  0.4727375600000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.6951366000000000,  0.2115616400000000,  0.0272624400000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.6951366000000000,  0.7884383600000000,  0.9727375600000000 ]
  mass: 10.811000
- symbol: Br # 33
  coordinates: [  0.0000000000000000,  0.5602174900000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.0000000000000000,  0.4397825100000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.5000000000000000,  0.0602174900000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.5000000000000000,  0.9397825100000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: O  # 37
  coordinates: [  0.9883515300000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1931465300000000,  0.9980635700000000,  0.8377838300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8279401400000000,  0.8107536100000000,  0.0145729700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1720598600000000,  0.1892463900000000,  0.5145729700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1720598600000000,  0.8107536100000000,  0.4854270300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8569224600000001,  0.7999937600000000,  0.5139273500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8569224600000001,  0.2000062400000000,  0.4860726500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1430775400000000,  0.2000062400000000,  0.0139273500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0116484700000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1167217600000000,  0.3537625700000000,  0.8846818400000001 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1430775400000000,  0.7999937600000000,  0.9860726500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8068534700000000,  0.0019364300000000,  0.3377838300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1167217600000000,  0.6462374300000000,  0.1153181600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8068534700000000,  0.9980635700000000,  0.6622161700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8832782400000000,  0.3537625700000000,  0.6153181599999999 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8279401400000000,  0.1892463900000000,  0.9854270300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1931465300000000,  0.0019364300000000,  0.1622161700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8832782400000000,  0.6462374300000000,  0.3846818400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4883515300000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6931465300000000,  0.4980635700000000,  0.8377838300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3279401400000000,  0.3107536100000000,  0.0145729700000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.6720598600000000,  0.6892463900000000,  0.5145729700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6720598600000000,  0.3107536100000000,  0.4854270300000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.3569224600000000,  0.2999937600000000,  0.5139273500000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3569224600000000,  0.7000062400000000,  0.4860726500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.6430775399999999,  0.7000062400000000,  0.0139273500000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.5116484700000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6167217600000000,  0.8537625700000000,  0.8846818400000001 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.6430775399999999,  0.2999937600000000,  0.9860726500000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.3068534700000000,  0.5019364300000000,  0.3377838300000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.6167217600000000,  0.1462374300000000,  0.1153181600000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.3068534700000000,  0.4980635700000000,  0.6622161700000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.3832782400000000,  0.8537625700000000,  0.6153181599999999 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.3279401400000000,  0.6892463900000000,  0.9854270300000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.6931465300000000,  0.5019364300000000,  0.1622161700000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.3832782400000000,  0.1462374300000000,  0.3846818400000000 ]
  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
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72

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