Materials id 561157 / Sr3Y2(BO3)4 / Pna2_1 (33)

Phonon band structure

../../_images/mp-561157-band.png

Phonon DOS

../../_images/mp-561157-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-561157-tprops.png

POSCAR.yaml

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

lattice:
- [     7.2556707400000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -0.0000000100000000,     8.6426801100000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    16.1618105400000012 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.0352749500000000,  0.6626846600000000,  0.2252448600000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.3009132100000000,  0.6526698600000000,  0.6812641699999999 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.6990867900000000,  0.3473301400000000,  0.1812641700000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.8298760900000000,  0.8497308099999999,  0.4308286300000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.6701239100000000,  0.3497308100000000,  0.9308286300000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.1701239100000000,  0.1502691900000000,  0.9308286300000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.3298760900000000,  0.6502691900000001,  0.4308286300000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.8009132100000000,  0.8473301400000000,  0.6812641699999999 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.1990867900000000,  0.1526698600000000,  0.1812641700000000 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.4647250500000000,  0.1626846600000000,  0.7252448600000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.9647250500000000,  0.3373153400000000,  0.7252448600000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.5352749500000000,  0.8373153400000000,  0.2252448600000000 ]
  mass: 87.620000
- symbol: Y  # 13
  coordinates: [  0.4994508800000000,  0.1769788300000000,  0.3909697100000000 ]
  mass: 88.905850
- symbol: Y  # 14
  coordinates: [  0.6814940600000000,  0.4704419600000000,  0.5571492800000000 ]
  mass: 88.905850
- symbol: Y  # 15
  coordinates: [  0.1814940600000000,  0.0295580400000000,  0.5571492800000000 ]
  mass: 88.905850
- symbol: Y  # 16
  coordinates: [  0.5005491200000000,  0.8230211700000000,  0.8909697100000000 ]
  mass: 88.905850
- symbol: Y  # 17
  coordinates: [  0.0005491200000000,  0.6769788300000000,  0.8909697100000000 ]
  mass: 88.905850
- symbol: Y  # 18
  coordinates: [  0.9994508800000000,  0.3230211700000000,  0.3909697100000000 ]
  mass: 88.905850
- symbol: Y  # 19
  coordinates: [  0.3185059400000000,  0.5295580400000000,  0.0571492800000000 ]
  mass: 88.905850
- symbol: Y  # 20
  coordinates: [  0.8185059400000000,  0.9704419600000000,  0.0571492800000000 ]
  mass: 88.905850
- symbol: B  # 21
  coordinates: [  0.1731856800000000,  0.9566920200000000,  0.3561427000000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.6523648200000000,  0.5654517600000000,  0.7663591300000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.4864734300000000,  0.1260414200000000,  0.0513106100000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.8268143200000000,  0.0433079800000000,  0.8561427000000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.0135265700000000,  0.6260414200000000,  0.5513106100000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.2846911700000000,  0.3482080500000000,  0.5537694000000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.8476351800000000,  0.0654517600000000,  0.2663591300000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.7153088300000000,  0.6517919500000000,  0.0537694000000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.6731856800000000,  0.5433079800000000,  0.3561427000000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.9864734300000000,  0.3739585800000000,  0.0513106100000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.3476351800000000,  0.4345482400000000,  0.2663591300000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.5135265700000000,  0.8739585800000000,  0.5513106100000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.7846911700000000,  0.1517919500000000,  0.5537694000000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.1523648200000000,  0.9345482400000000,  0.7663591300000000 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.2153088300000000,  0.8482080500000000,  0.0537694000000000 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.3268143200000000,  0.4566920200000000,  0.8561427000000000 ]
  mass: 10.811000
- symbol: O  # 37
  coordinates: [  0.5865326000000000,  0.4519438200000000,  0.4157746200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8849785200000000,  0.1939140500000000,  0.8467065499999999 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8905978700000000,  0.9718189500000000,  0.2005903000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4627878700000000,  0.9563469600000000,  0.4805241800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2078981500000000,  0.4687698100000000,  0.3218324800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7078981500000000,  0.0312301900000000,  0.3218324800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9627878700000000,  0.5436530400000000,  0.4805241800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5563843300000000,  0.0738000700000000,  0.1259632900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9436156700000000,  0.5738000700000000,  0.6259632900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3849785200000000,  0.3060859600000000,  0.8467065499999999 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6094021300000000,  0.4718189500000000,  0.7005903100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1307702800000000,  0.9886010700000000,  0.0593383100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6840505300000000,  0.9857321999999999,  0.8091927900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2776048500000000,  0.7688486100000000,  0.1217587000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9134674000000000,  0.9519438200000000,  0.9157746200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4401890600000000,  0.2948665000000000,  0.2735776200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3905978700000000,  0.5281810500000000,  0.2005903100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2656638600000000,  0.2713040700000000,  0.4781940200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1094021300000000,  0.0281810500000000,  0.7005903000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3692297200000000,  0.4886010700000000,  0.5593383100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9401890600000000,  0.2051335000000000,  0.2735776200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.2223951500000000,  0.2688486100000000,  0.6217587000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7776048500000000,  0.7311513900000000,  0.1217587000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0865326000000000,  0.0480561800000000,  0.4157746200000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.4134674000000000,  0.5480561800000000,  0.9157746200000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.6150214800000000,  0.6939140400000000,  0.3467065500000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.1840505300000000,  0.5142678000000001,  0.8091927900000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.3841457200000000,  0.2615088800000000,  0.0473086200000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.7223951500000000,  0.2311513900000000,  0.6217587000000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.4436156700000000,  0.9261999300000000,  0.6259632900000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.8692297200000000,  0.0113989300000000,  0.5593383100000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.7921018500000000,  0.5312301900000000,  0.8218324800000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.7343361400000000,  0.7286959300000000,  0.9781940200000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.2921018500000000,  0.9687698100000000,  0.8218324800000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.1150214800000000,  0.8060859500000001,  0.3467065500000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.5598109400000000,  0.7051335000000000,  0.7735776200000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.1158542800000000,  0.7615088800000001,  0.5473086200000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.5372121300000000,  0.0436530400000000,  0.9805241800000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.0563843300000000,  0.4261999300000000,  0.1259632900000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.0598109400000000,  0.7948665000000000,  0.7735776200000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.0372121300000000,  0.4563469600000000,  0.9805241800000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.6307702800000000,  0.5113989300000000,  0.0593383100000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.7656638600000000,  0.2286959300000000,  0.4781940200000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.6158542800000000,  0.7384911199999999,  0.5473086200000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.8841457200000000,  0.2384911200000000,  0.0473086200000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.3159494700000000,  0.0142678000000000,  0.3091927900000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.8159494700000000,  0.4857322000000000,  0.3091927900000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.2343361400000000,  0.7713040700000000,  0.9781940200000000 ]
  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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84

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