Materials id 6759 / BaGa2(SiO4)2 / C2/c (15)

Phonon band structure

../../_images/mp-6759-band.png

Phonon DOS

../../_images/mp-6759-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6759-tprops.png

POSCAR.yaml

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

lattice:
- [    13.5151018799999996,     0.0000000000000000,    -0.0076084700000000 ] # a
- [     0.0000000000000000,    13.2606825900000000,     0.0000000000000000 ] # b
- [    -1.6538366300000000,     0.0000000000000000,     8.5971276599999999 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5451411100000000,  0.1325036200000000,  0.9926033500000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4548588900000000,  0.1325036200000000,  0.5073966500000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9548588900000000,  0.3674963800000000,  0.0073966500000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0451411100000000,  0.3674963800000000,  0.4926033500000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0606463900000000,  0.1188017300000000,  0.4974930700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9393536100000000,  0.1188017300000000,  0.0025069300000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4393536100000000,  0.3811982700000000,  0.5025069300000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5606463900000000,  0.3811982700000000,  0.9974930700000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1165240300000000,  0.4309501200000000,  0.8880748400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3834759700000000,  0.9309501200000000,  0.6119251600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3834759700000000,  0.0690498800000000,  0.1119251600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1165240300000000,  0.5690498800000000,  0.3880748400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1346187500000000,  0.9491772300000000,  0.3969377400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3653812500000000,  0.4491772300000000,  0.1030622600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3653812500000000,  0.5508227700000000,  0.6030622600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1346187500000000,  0.0508227700000000,  0.8969377400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1387071700000000,  0.6177406600000001,  0.6956297200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3612928300000000,  0.1177406600000000,  0.8043702800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3612928300000000,  0.8822593399999999,  0.3043702800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1387071700000000,  0.3822593400000000,  0.1956297200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2501990800000000,  0.8827807400000000,  0.0042171000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2498009200000000,  0.3827807400000000,  0.4957829000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2498009200000000,  0.6172192600000000,  0.9957829000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2501990800000000,  0.1172192600000000,  0.5042171000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6072767200000000,  0.2505282600000000,  0.4657147600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3927232800000000,  0.2505282600000000,  0.0342852400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8927232800000000,  0.2494717400000000,  0.5342852400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1072767200000000,  0.2494717400000000,  0.9657147600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1434406300000000,  0.8800194900000000,  0.7331080900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3565593700000000,  0.3800194900000000,  0.7668919100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3565593700000000,  0.6199805100000000,  0.2668919100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1434406300000000,  0.1199805100000000,  0.2331080900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0451411100000000,  0.6325036200000000,  0.9926033500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9548588900000000,  0.6325036200000000,  0.5073966500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4548588900000000,  0.8674963800000000,  0.0073966500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5451411100000000,  0.8674963800000000,  0.4926033500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5606463900000000,  0.6188017300000000,  0.4974930700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4393536100000000,  0.6188017300000000,  0.0025069300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9393536100000000,  0.8811982700000000,  0.5025069300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0606463900000000,  0.8811982700000000,  0.9974930700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6165240300000000,  0.9309501200000000,  0.8880748400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8834759700000000,  0.4309501200000000,  0.6119251600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8834759700000000,  0.5690498800000000,  0.1119251600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6165240300000000,  0.0690498800000000,  0.3880748400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6346187500000000,  0.4491772300000000,  0.3969377400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8653812500000000,  0.9491772300000000,  0.1030622600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8653812500000000,  0.0508227700000000,  0.6030622600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6346187500000000,  0.5508227700000000,  0.8969377400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6387071700000000,  0.1177406600000000,  0.6956297200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8612928300000000,  0.6177406600000001,  0.8043702800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8612928300000000,  0.3822593400000000,  0.3043702800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6387071700000000,  0.8822593399999999,  0.1956297200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7501990800000000,  0.3827807400000000,  0.0042171000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7498009200000000,  0.8827807400000000,  0.4957829000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.7498009200000000,  0.1172192600000000,  0.9957829000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7501990800000000,  0.6172192600000000,  0.5042171000000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1072767200000000,  0.7505282599999999,  0.4657147600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8927232800000000,  0.7505282599999999,  0.0342852400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3927232800000000,  0.7494717400000001,  0.5342852400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.6072767200000000,  0.7494717400000001,  0.9657147600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6434406300000000,  0.3800194900000000,  0.7331080900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.8565593700000000,  0.8800194900000000,  0.7668919100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.8565593700000000,  0.1199805100000000,  0.2668919100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6434406300000000,  0.6199805100000000,  0.2331080900000000 ]
  mass: 15.999400
- symbol: Si # 65
  coordinates: [  0.5768244600000000,  0.1379833000000000,  0.5196769600000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.4231755400000000,  0.1379833000000000,  0.9803230400000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.9231755400000000,  0.3620167000000000,  0.4803230400000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.0768244600000000,  0.3620167000000000,  0.0196769600000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.3557762400000000,  0.5712436300000000,  0.0959168700000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.1442237600000000,  0.0712436300000000,  0.4040831300000000 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.1442237600000000,  0.9287563700000000,  0.9040831300000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.3557762400000000,  0.4287563700000000,  0.5959168700000000 ]
  mass: 28.085500
- symbol: Si # 73
  coordinates: [  0.0768244600000000,  0.6379833000000000,  0.5196769600000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.9231755400000000,  0.6379833000000000,  0.9803230400000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.4231755400000000,  0.8620167000000000,  0.4803230400000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.5768244600000000,  0.8620167000000000,  0.0196769600000000 ]
  mass: 28.085500
- symbol: Si # 77
  coordinates: [  0.8557762400000000,  0.0712436300000000,  0.0959168700000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.6442237600000000,  0.5712436300000000,  0.4040831300000000 ]
  mass: 28.085500
- symbol: Si # 79
  coordinates: [  0.6442237600000000,  0.4287563700000000,  0.9040831300000000 ]
  mass: 28.085500
- symbol: Si # 80
  coordinates: [  0.8557762400000000,  0.9287563700000000,  0.5959168700000000 ]
  mass: 28.085500
- symbol: Ga # 81
  coordinates: [  0.1300788100000000,  0.5662519400000000,  0.8856152900000001 ]
  mass: 69.723000
- symbol: Ga # 82
  coordinates: [  0.3699211900000000,  0.0662519400000000,  0.6143847099999999 ]
  mass: 69.723000
- symbol: Ga # 83
  coordinates: [  0.3699211900000000,  0.9337480600000000,  0.1143847100000000 ]
  mass: 69.723000
- symbol: Ga # 84
  coordinates: [  0.1300788100000000,  0.4337480600000000,  0.3856152900000000 ]
  mass: 69.723000
- symbol: Ga # 85
  coordinates: [  0.9238693800000000,  0.1242168300000000,  0.4670362100000000 ]
  mass: 69.723000
- symbol: Ga # 86
  coordinates: [  0.0761306200000000,  0.1242168300000000,  0.0329637900000000 ]
  mass: 69.723000
- symbol: Ga # 87
  coordinates: [  0.5761306200000000,  0.3757831700000000,  0.5329637900000000 ]
  mass: 69.723000
- symbol: Ga # 88
  coordinates: [  0.4238693800000000,  0.3757831700000000,  0.9670362100000000 ]
  mass: 69.723000
- symbol: Ga # 89
  coordinates: [  0.6300788100000000,  0.0662519400000000,  0.8856152900000001 ]
  mass: 69.723000
- symbol: Ga # 90
  coordinates: [  0.8699211900000000,  0.5662519400000000,  0.6143847099999999 ]
  mass: 69.723000
- symbol: Ga # 91
  coordinates: [  0.8699211900000000,  0.4337480600000000,  0.1143847100000000 ]
  mass: 69.723000
- symbol: Ga # 92
  coordinates: [  0.6300788100000000,  0.9337480600000000,  0.3856152900000000 ]
  mass: 69.723000
- symbol: Ga # 93
  coordinates: [  0.4238693800000000,  0.6242168299999999,  0.4670362100000000 ]
  mass: 69.723000
- symbol: Ga # 94
  coordinates: [  0.5761306200000000,  0.6242168299999999,  0.0329637900000000 ]
  mass: 69.723000
- symbol: Ga # 95
  coordinates: [  0.0761306200000000,  0.8757831700000001,  0.5329637900000000 ]
  mass: 69.723000
- symbol: Ga # 96
  coordinates: [  0.9238693800000000,  0.8757831700000001,  0.9670362100000000 ]
  mass: 69.723000
- symbol: Ba # 97
  coordinates: [  0.1861991300000000,  0.2503843600000000,  0.7137794900000000 ]
  mass: 137.327000
- symbol: Ba # 98
  coordinates: [  0.8138008700000000,  0.2503843600000000,  0.7862205100000000 ]
  mass: 137.327000
- symbol: Ba # 99
  coordinates: [  0.3138008700000000,  0.2496156400000000,  0.2862205100000000 ]
  mass: 137.327000
- symbol: Ba # 100
  coordinates: [  0.6861991300000000,  0.2496156400000000,  0.2137794900000000 ]
  mass: 137.327000
- symbol: Ba # 101
  coordinates: [  0.6861991300000000,  0.7503843600000000,  0.7137794900000000 ]
  mass: 137.327000
- symbol: Ba # 102
  coordinates: [  0.3138008700000000,  0.7503843600000000,  0.7862205100000000 ]
  mass: 137.327000
- symbol: Ba # 103
  coordinates: [  0.8138008700000000,  0.7496156400000000,  0.2862205100000000 ]
  mass: 137.327000
- symbol: Ba # 104
  coordinates: [  0.1861991300000000,  0.7496156400000000,  0.2137794900000000 ]
  mass: 137.327000
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
- 101
- 102
- 103
- 104

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