Materials id 24802 / Sr2Al3Si3HO13 / Pnma (62)

Phonon band structure

../../_images/mp-24802-band.png

Phonon DOS

../../_images/mp-24802-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24802-tprops.png

POSCAR.yaml

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

lattice:
- [    16.4479518200000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.5936063300000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.2087142600000007 ] # c
points:
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  mass: 1.007940
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  mass: 1.007940
- symbol: H  # 3
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  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.2699119500000000,  0.2500000000000000,  0.9769111300000000 ]
  mass: 1.007940
- symbol: O  # 5
  coordinates: [  0.2322331000000000,  0.2500000000000000,  0.3111060000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2313955200000000,  0.7500000000000000,  0.5748838900000000 ]
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- symbol: O  # 10
  coordinates: [  0.0868161900000000,  0.2500000000000000,  0.9452332600000000 ]
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- symbol: O  # 11
  coordinates: [  0.5868161900000000,  0.2500000000000000,  0.5547667400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4131838100000000,  0.7500000000000000,  0.4452332600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5005594100000000,  0.7500000000000000,  0.2142965000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4994405900000000,  0.2500000000000000,  0.7857035000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.9994405900000000,  0.2500000000000000,  0.7142965000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0005594100000000,  0.7500000000000000,  0.2857035000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4964890400000000,  0.2500000000000000,  0.3389408700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5035109600000000,  0.7500000000000000,  0.6610591300000001 ]
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- symbol: O  # 19
  coordinates: [  0.0035109600000000,  0.7500000000000000,  0.8389408699999999 ]
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- symbol: O  # 20
  coordinates: [  0.9964890400000000,  0.2500000000000000,  0.1610591300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7737410600000000,  0.7500000000000000,  0.4402073800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1382325900000000,  0.4883209700000000,  0.7394642600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7262589400000000,  0.2500000000000000,  0.9402073800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2737410600000000,  0.7500000000000000,  0.0597926200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7322331000000000,  0.2500000000000000,  0.1888940000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2677669000000000,  0.7500000000000000,  0.8111060000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7677669000000000,  0.7500000000000000,  0.6888940000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7686044800000000,  0.2500000000000000,  0.4251161100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7226946400000001,  0.7500000000000000,  0.1996203600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2773053600000000,  0.2500000000000000,  0.8003796399999999 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7773053599999999,  0.2500000000000000,  0.6996203600000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2226946400000000,  0.7500000000000000,  0.3003796400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1347271700000000,  0.9994381600000000,  0.1510248600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8652728300000000,  0.4994381600000000,  0.8489751400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3652728300000000,  0.0005618400000000,  0.6510248600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6347271700000000,  0.5005618400000000,  0.3489751400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8652728300000000,  0.0005618400000000,  0.8489751400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1347271700000000,  0.5005618400000000,  0.1510248600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6347271700000000,  0.9994381600000000,  0.3489751400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3652728300000000,  0.4994381600000000,  0.6510248600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1048602400000000,  0.0127371200000000,  0.4230792900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8951397600000000,  0.5127371200000000,  0.5769207100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3951397600000000,  0.9872628800000000,  0.9230792900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6048602400000000,  0.4872628800000000,  0.0769207100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8951397600000000,  0.9872628800000000,  0.5769207100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1048602400000000,  0.4872628800000000,  0.4230792900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6048602400000000,  0.0127371200000000,  0.0769207100000000 ]
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- symbol: O  # 48
  coordinates: [  0.3951397600000000,  0.5127371200000000,  0.9230792900000000 ]
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- symbol: O  # 49
  coordinates: [  0.3617674100000000,  0.9883209700000000,  0.2394642600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6382325900000000,  0.4883209700000000,  0.7605357400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1382325900000000,  0.0116790300000000,  0.7394642600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8617674100000000,  0.5116790300000000,  0.2605357400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6382325900000000,  0.0116790300000000,  0.7605357400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3617674100000000,  0.5116790300000000,  0.2394642600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8617674100000000,  0.9883209700000000,  0.2605357400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2262589400000000,  0.2500000000000000,  0.5597926200000000 ]
  mass: 15.999400
- symbol: Al # 57
  coordinates: [  0.2469593600000000,  0.4963411400000000,  0.6893002200000000 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.2530406400000000,  0.9963411400000000,  0.1893002200000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.7469593600000000,  0.4963411400000000,  0.8106997800000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.2469593600000000,  0.0036588600000000,  0.6893002200000000 ]
  mass: 26.981539
- symbol: Al # 61
  coordinates: [  0.7530406400000000,  0.5036588600000000,  0.3106997800000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.7469593600000000,  0.0036588600000000,  0.8106997800000000 ]
  mass: 26.981539
- symbol: Al # 63
  coordinates: [  0.2530406400000000,  0.5036588600000000,  0.1893002200000000 ]
  mass: 26.981539
- symbol: Al # 64
  coordinates: [  0.7530406400000000,  0.9963411400000000,  0.3106997800000000 ]
  mass: 26.981539
- symbol: Al # 65
  coordinates: [  0.1102262000000000,  0.7500000000000000,  0.2968037500000000 ]
  mass: 26.981539
- symbol: Al # 66
  coordinates: [  0.8897737999999999,  0.2500000000000000,  0.7031962500000000 ]
  mass: 26.981539
- symbol: Al # 67
  coordinates: [  0.3897738000000000,  0.2500000000000000,  0.7968037500000000 ]
  mass: 26.981539
- symbol: Al # 68
  coordinates: [  0.6102262000000001,  0.7500000000000000,  0.2031962500000000 ]
  mass: 26.981539
- symbol: Si # 69
  coordinates: [  0.6631963900000000,  0.2500000000000000,  0.0691521100000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.9131981500000000,  0.7500000000000000,  0.8918612299999999 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.4131981500000000,  0.7500000000000000,  0.6081387700000001 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.5868018500000000,  0.2500000000000000,  0.3918612300000000 ]
  mass: 28.085500
- symbol: Si # 73
  coordinates: [  0.0868018500000000,  0.2500000000000000,  0.1081387700000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.4123024900000000,  0.7500000000000000,  0.2828537600000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.5876975100000000,  0.2500000000000000,  0.7171462400000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.0876975100000000,  0.2500000000000000,  0.7828537600000000 ]
  mass: 28.085500
- symbol: Si # 77
  coordinates: [  0.9123024900000000,  0.7500000000000000,  0.2171462400000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.1631963900000000,  0.2500000000000000,  0.4308478900000000 ]
  mass: 28.085500
- symbol: Si # 79
  coordinates: [  0.3368036100000000,  0.7500000000000000,  0.9308478900000000 ]
  mass: 28.085500
- symbol: Si # 80
  coordinates: [  0.8368036100000000,  0.7500000000000000,  0.5691521100000000 ]
  mass: 28.085500
- symbol: Sr # 81
  coordinates: [  0.9575147500000000,  0.2500000000000000,  0.3897837000000000 ]
  mass: 87.620000
- symbol: Sr # 82
  coordinates: [  0.0424852500000000,  0.7500000000000000,  0.6102163000000000 ]
  mass: 87.620000
- symbol: Sr # 83
  coordinates: [  0.5424852500000000,  0.7500000000000000,  0.8897837000000000 ]
  mass: 87.620000
- symbol: Sr # 84
  coordinates: [  0.4575147500000000,  0.2500000000000000,  0.1102163000000000 ]
  mass: 87.620000
- symbol: Sr # 85
  coordinates: [  0.8680982600000000,  0.2500000000000000,  0.0595687300000000 ]
  mass: 87.620000
- symbol: Sr # 86
  coordinates: [  0.1319017400000000,  0.7500000000000000,  0.9404312700000000 ]
  mass: 87.620000
- symbol: Sr # 87
  coordinates: [  0.6319017400000000,  0.7500000000000000,  0.5595687300000000 ]
  mass: 87.620000
- symbol: Sr # 88
  coordinates: [  0.3680982600000000,  0.2500000000000000,  0.4404312700000000 ]
  mass: 87.620000
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

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