Materials id 14704 / Li6Y(BO3)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-14704-band.png

Phonon DOS

../../_images/mp-14704-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14704-tprops.png

POSCAR.yaml

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

lattice:
- [     7.1488868200000004,     0.0000000000000000,     0.0151387300000000 ] # a
- [     0.0000000000000000,    16.3144090700000000,     0.0000000000000000 ] # b
- [    -1.7442513300000000,     0.0000000000000000,     6.3705121299999998 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.3650133400000000,  0.4463468300000000,  0.4144591100000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.6349866600000000,  0.9463468300000000,  0.0855408900000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.6349866600000000,  0.5536531700000000,  0.5855408900000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.3650133400000000,  0.0536531700000000,  0.9144591100000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.9393415899999999,  0.2050577300000000,  0.4555296600000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.0606584100000000,  0.7050577300000000,  0.0444703400000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.0606584100000000,  0.7949422700000000,  0.5444703400000001 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.9393415899999999,  0.2949422700000000,  0.9555296599999999 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.8061561400000000,  0.0346666100000000,  0.4442892600000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.1938438600000000,  0.5346666100000000,  0.0557107400000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.1938438600000000,  0.9653333900000000,  0.5557107400000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.8061561400000000,  0.4653333900000000,  0.9442892600000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.2164510800000000,  0.2939472100000000,  0.3659945300000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.7835489200000000,  0.7939472100000000,  0.1340054700000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.7835489200000000,  0.7060527900000000,  0.6340054700000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.2164510800000000,  0.2060527900000000,  0.8659945300000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.0438859700000000,  0.0302022300000000,  0.1703572600000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.9561140299999999,  0.5302022300000000,  0.3296427400000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.9561140299999999,  0.9697977700000000,  0.8296427400000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.0438859700000000,  0.4697977700000000,  0.6703572600000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.5720377000000000,  0.9957739000000000,  0.6773514400000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.4279623000000000,  0.4957739000000000,  0.8226485600000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.4279623000000000,  0.0042261000000000,  0.3226485600000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.5720377000000000,  0.5042261000000000,  0.1773514400000000 ]
  mass: 6.941000
- symbol: B  # 25
  coordinates: [  0.5862179900000000,  0.3645154200000000,  0.6620730800000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.4137820100000000,  0.8645154200000000,  0.8379269200000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.4137820100000000,  0.6354845800000000,  0.3379269200000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.5862179900000000,  0.1354845800000000,  0.1620730800000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.2147620000000000,  0.3789127800000000,  0.0020431800000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.7852380000000000,  0.8789127799999999,  0.4979568200000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.7852380000000000,  0.6210872200000001,  0.9979568200000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.2147620000000000,  0.1210872200000000,  0.5020431800000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.9410645100000000,  0.1153443400000000,  0.8101506900000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.0589354900000000,  0.6153443400000000,  0.6898493100000000 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.0589354900000000,  0.8846556600000000,  0.1898493100000000 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.9410645100000000,  0.3846556600000000,  0.3101506900000000 ]
  mass: 10.811000
- symbol: O  # 37
  coordinates: [  0.5079042300000000,  0.1744141800000000,  0.9710326700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4920957700000000,  0.6744141800000000,  0.5289673300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4920957700000000,  0.8255858200000000,  0.0289673300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5079042300000000,  0.3255858200000000,  0.4710326700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6494323100000000,  0.3144229100000000,  0.8361700700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3505676900000000,  0.8144229100000000,  0.6638299300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3505676900000000,  0.6855770900000000,  0.1638299300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6494323100000000,  0.1855770900000000,  0.3361700700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5906735900000000,  0.4475819100000000,  0.6756602600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4093264100000000,  0.9475819100000000,  0.8243397400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.4093264100000000,  0.5524180900000000,  0.3243397400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5906735900000000,  0.0524180900000000,  0.1756602600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3825318600000000,  0.4259235900000000,  0.0423378200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6174681400000001,  0.9259235900000000,  0.4576621800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6174681400000001,  0.5740764100000000,  0.9576621800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3825318600000000,  0.0740764100000000,  0.5423378200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2411285300000000,  0.2033222700000000,  0.5593407900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7588714700000000,  0.7033222700000000,  0.9406592100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.7588714700000000,  0.7966777300000000,  0.4406592100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2411285300000000,  0.2966777300000000,  0.0593407900000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0358880100000000,  0.4117659500000000,  0.9154844500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.9641119900000000,  0.9117659500000000,  0.5845155500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.9641119900000000,  0.5882340500000000,  0.0845155500000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0358880100000000,  0.0882340500000000,  0.4154844500000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7764706900000000,  0.4316924000000000,  0.2286903700000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.2235293100000000,  0.9316924000000000,  0.2713096300000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2235293100000000,  0.5683076000000000,  0.7713096300000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.7764706900000000,  0.0683076000000000,  0.7286903700000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.9226952600000000,  0.1989180200000000,  0.7706467700000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.0773047400000000,  0.6989180200000000,  0.7293532300000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.0773047400000000,  0.8010819800000000,  0.2293532300000000 ]
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- symbol: O  # 68
  coordinates: [  0.9226952600000000,  0.3010819800000000,  0.2706467700000000 ]
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- symbol: O  # 69
  coordinates: [  0.1087577300000000,  0.0785278000000000,  0.9243306700000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.8912422700000000,  0.5785278000000000,  0.5756693300000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.8912422700000000,  0.9214722000000000,  0.0756693300000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.1087577300000000,  0.4214722000000000,  0.4243306700000000 ]
  mass: 15.999400
- symbol: Y  # 73
  coordinates: [  0.5812522600000000,  0.1901245000000000,  0.6530599200000000 ]
  mass: 88.905850
- symbol: Y  # 74
  coordinates: [  0.4187477400000000,  0.6901245000000000,  0.8469400800000000 ]
  mass: 88.905850
- symbol: Y  # 75
  coordinates: [  0.4187477400000000,  0.8098755000000000,  0.3469400800000000 ]
  mass: 88.905850
- symbol: Y  # 76
  coordinates: [  0.5812522600000000,  0.3098755000000000,  0.1530599200000000 ]
  mass: 88.905850
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

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