Pna2_1 (33)¶

Date page updated: 2018-4-17
Space group type: Pna2_1 (33) / P 2c -2n
Number of formula units (Z): 8
Phonon raw data: mp-27017-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-27017/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

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

lattice:
- [     8.1087951599999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    18.3691738399999984,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     4.9131616100000004 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.0102717400000000,  0.9434611400000000,  0.9482291900000001 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.1753195900000000,  0.3462291200000000,  0.4383395800000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.3246804100000000,  0.8462291199999999,  0.9383395800000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.4897282600000000,  0.4434611400000000,  0.4482291900000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.5102717400000000,  0.5565388600000000,  0.9482291900000001 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.6753195900000000,  0.1537708800000000,  0.4383395800000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.8246804100000000,  0.6537708800000001,  0.9383395800000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.9897282600000000,  0.0565388600000000,  0.4482291900000000 ]
  mass: 6.941000
- symbol: O  # 9
  coordinates: [  0.0521516600000000,  0.6405447300000000,  0.8082804000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0958749400000000,  0.9706374300000000,  0.3032771900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0984734900000000,  0.4716323400000000,  0.8717746600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1424602400000000,  0.1342008400000000,  0.3955050000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1685447800000000,  0.6883604500000000,  0.2551761300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2142149200000000,  0.9234778500000000,  0.7509238100000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2164903500000000,  0.7567880299999999,  0.8147950200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2533891800000000,  0.8508061099999999,  0.3200558000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2466108200000000,  0.3508061100000000,  0.8200558000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2835096500000000,  0.2567880300000000,  0.3147950200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2857850800000000,  0.4234778500000000,  0.2509238100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3314552200000000,  0.1883604500000000,  0.7551761299999999 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3575397600000000,  0.6342008400000000,  0.8955050000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4015265100000000,  0.9716323400000000,  0.3717746600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4041250600000000,  0.4706374300000000,  0.8032771900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4478483400000000,  0.1405447300000000,  0.3082804000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5521516600000000,  0.8594552700000000,  0.8082804000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5958749400000000,  0.5293625700000000,  0.3032771900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5984734900000001,  0.0283676600000000,  0.8717746600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6424602400000000,  0.3657991600000000,  0.3955050000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6685447799999999,  0.8116395500000000,  0.2551761300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7142149200000000,  0.5765221500000000,  0.7509238100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7164903500000001,  0.7432119700000001,  0.8147950200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7533891800000000,  0.6491938900000001,  0.3200558000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7466108200000000,  0.1491938900000000,  0.8200558000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7835096499999999,  0.2432119700000000,  0.3147950200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7857850800000000,  0.0765221500000000,  0.2509238100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8314552200000001,  0.3116395500000000,  0.7551761299999999 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8575397600000000,  0.8657991600000000,  0.8955050000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9015265099999999,  0.5283676600000000,  0.3717746600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9041250600000000,  0.0293625700000000,  0.8032771900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9478483400000000,  0.3594552700000000,  0.3082804000000000 ]
  mass: 15.999400
- symbol: P  # 41
  coordinates: [  0.2032076800000000,  0.6792767600000000,  0.9461984300000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.2366090500000000,  0.9293771800000000,  0.4424951800000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.2633909500000000,  0.4293771800000000,  0.9424951800000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.2967923200000000,  0.1792767600000000,  0.4461984300000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.7032076800000000,  0.8207232400000000,  0.9461984300000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.7366090500000000,  0.5706228200000000,  0.4424951800000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.7633909500000000,  0.0706228200000000,  0.9424951800000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.7967923200000000,  0.3207232400000000,  0.4461984300000000 ]
  mass: 30.973762
- symbol: Sn # 49
  coordinates: [  0.0512456400000000,  0.7787144400000000,  0.4687016600000000 ]
  mass: 118.710000
- symbol: Sn # 50
  coordinates: [  0.1624681300000000,  0.5556240700000000,  0.5274179600000000 ]
  mass: 118.710000
- symbol: Sn # 51
  coordinates: [  0.3375318700000000,  0.0556240700000000,  0.0274179600000000 ]
  mass: 118.710000
- symbol: Sn # 52
  coordinates: [  0.4487543600000000,  0.2787144400000000,  0.9687016600000000 ]
  mass: 118.710000
- symbol: Sn # 53
  coordinates: [  0.5512456400000000,  0.7212855600000000,  0.4687016600000000 ]
  mass: 118.710000
- symbol: Sn # 54
  coordinates: [  0.6624681300000000,  0.9443759300000000,  0.5274179600000000 ]
  mass: 118.710000
- symbol: Sn # 55
  coordinates: [  0.8375318700000000,  0.4443759300000000,  0.0274179600000000 ]
  mass: 118.710000
- symbol: Sn # 56
  coordinates: [  0.9487543600000000,  0.2212855600000000,  0.9687016600000000 ]
  mass: 118.710000
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

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.