Materials id 40830 / NaSr3LaTi5O15 / I-42m (121)

Phonon band structure

../../_images/mp-40830-band.png

Phonon DOS

../../_images/mp-40830-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-40830-tprops.png

POSCAR.yaml

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

lattice:
- [     5.4653068200000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.4653068200000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    39.0779520299999987 ] # c
points:
- symbol: La # 1
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2004436200000000 ]
  mass: 138.905470
- symbol: La # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2995563800000000 ]
  mass: 138.905470
- symbol: La # 3
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7004436200000000 ]
  mass: 138.905470
- symbol: La # 4
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7995563800000000 ]
  mass: 138.905470
- symbol: Na # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2001557300000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2998442700000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7001557300000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7998442700000000 ]
  mass: 22.989769
- symbol: O  # 9
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2004640000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7964251500000000,  0.2035748500000000,  0.2507031300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7035748500000000,  0.7035748500000000,  0.2492968700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2995360000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2004640000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2807468800000000,  0.7192531200000000,  0.3493604200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2964251500000000,  0.2964251500000000,  0.2492968700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2083185000000000,  0.2083185000000000,  0.3484607600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2035748500000000,  0.7964251500000000,  0.2507031300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3994187000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2995360000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7773498500000000,  0.2226501500000000,  0.4499307600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7916815000000000,  0.7916815000000000,  0.3484607600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7224498900000000,  0.7224498900000000,  0.4495710100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7192531200000000,  0.2807468800000000,  0.3493604200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3994187000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2775501100000000,  0.7224498900000000,  0.5504289900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2775501100000000,  0.2775501100000000,  0.4495710100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2226501500000000,  0.2226501500000000,  0.5500692400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2226501500000000,  0.7773498500000000,  0.4499307600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6005813000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2916815000000000,  0.7083185000000000,  0.1515392400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7773498500000000,  0.7773498500000000,  0.5500692400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2192531200000000,  0.2192531200000000,  0.1506395800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7224498900000000,  0.2775501100000000,  0.5504289900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6005813000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7807468800000000,  0.7807468800000000,  0.1506395800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7083185000000000,  0.2916815000000000,  0.1515392400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7004640000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2964251500000000,  0.7035748500000000,  0.7507031300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2035748500000000,  0.2035748500000000,  0.7492968700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7995360000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7004640000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7807468800000000,  0.2192531200000000,  0.8493604200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7964251500000000,  0.7964251500000000,  0.7492968700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7083185000000000,  0.7083185000000000,  0.8484607600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7035748500000000,  0.2964251500000000,  0.7507031300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8994187000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7995360000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2773498500000000,  0.7226501500000000,  0.9499307600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2916815000000000,  0.2916815000000000,  0.8484607600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2224498900000000,  0.2224498900000000,  0.9495710100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2192531200000000,  0.7807468800000000,  0.8493604200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8994187000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7775501100000000,  0.2224498900000000,  0.0504289900000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.7775501100000000,  0.7775501100000000,  0.9495710100000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7226501500000000,  0.7226501500000000,  0.0500692400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7226501500000000,  0.2773498500000000,  0.9499307600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1005813000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.7916815000000000,  0.2083185000000000,  0.6515392400000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2773498500000000,  0.2773498500000000,  0.0500692400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.7192531200000000,  0.7192531200000000,  0.6506395800000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.2224498900000000,  0.7775501100000000,  0.0504289900000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1005813000000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.2807468800000000,  0.2807468800000000,  0.6506395800000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.2083185000000000,  0.7916815000000000,  0.6515392400000000 ]
  mass: 15.999400
- symbol: Sr # 69
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3998738000000000 ]
  mass: 87.620000
- symbol: Sr # 70
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 71
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3993503600000000 ]
  mass: 87.620000
- symbol: Sr # 72
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6001262000000001 ]
  mass: 87.620000
- symbol: Sr # 73
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 74
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6006496400000000 ]
  mass: 87.620000
- symbol: Sr # 75
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8998737999999999 ]
  mass: 87.620000
- symbol: Sr # 76
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 77
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8993503600000000 ]
  mass: 87.620000
- symbol: Sr # 78
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1001262000000000 ]
  mass: 87.620000
- symbol: Sr # 79
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 80
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1006496400000000 ]
  mass: 87.620000
- symbol: Ti # 81
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 82
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 83
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.4497264400000000 ]
  mass: 47.867000
- symbol: Ti # 84
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3490577900000000 ]
  mass: 47.867000
- symbol: Ti # 85
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5502735600000001 ]
  mass: 47.867000
- symbol: Ti # 86
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.4497264400000000 ]
  mass: 47.867000
- symbol: Ti # 87
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3490577900000000 ]
  mass: 47.867000
- symbol: Ti # 88
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1509422100000000 ]
  mass: 47.867000
- symbol: Ti # 89
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5502735600000001 ]
  mass: 47.867000
- symbol: Ti # 90
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1509422100000000 ]
  mass: 47.867000
- symbol: Ti # 91
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 92
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 93
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.9497264399999999 ]
  mass: 47.867000
- symbol: Ti # 94
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8490577900000000 ]
  mass: 47.867000
- symbol: Ti # 95
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0502735600000000 ]
  mass: 47.867000
- symbol: Ti # 96
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.9497264399999999 ]
  mass: 47.867000
- symbol: Ti # 97
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8490577900000000 ]
  mass: 47.867000
- symbol: Ti # 98
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6509422100000000 ]
  mass: 47.867000
- symbol: Ti # 99
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0502735600000000 ]
  mass: 47.867000
- symbol: Ti # 100
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6509422100000000 ]
  mass: 47.867000
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

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