Pna2_1 (33)¶

Date page updated: 2018-4-17
Space group type: Pna2_1 (33) / P 2c -2n
Number of formula units (Z): 4
Phonon raw data: mp-558105-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-558105/
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:
- [     7.6458096299999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.5764928499999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.8463741400000000 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.7360442900000000,  0.8023020600000000,  0.2266380700000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.2639557100000000,  0.1976979400000000,  0.7266380700000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.2360442900000000,  0.6976979400000000,  0.2266380700000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.7639557100000000,  0.3023020600000000,  0.7266380700000000 ]
  mass: 6.941000
- symbol: B  # 5
  coordinates: [  0.3731376700000000,  0.8972931700000000,  0.6530245099999999 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.5650357700000000,  0.8515895800000000,  0.4846540000000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.1008635900000000,  0.4108809600000000,  0.6038856100000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.6268623300000000,  0.1027068300000000,  0.1530245100000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.8640315500000000,  0.1060459500000000,  0.3141699700000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.4349642300000000,  0.1484104200000000,  0.9846540000000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.5526641700000000,  0.3452070800000000,  0.4853639600000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.0526641700000000,  0.1547929200000000,  0.4853639600000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.1359684500000000,  0.8939540499999999,  0.8141699700000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.0442420700000000,  0.9013509200000001,  0.3932292300000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.3991364100000000,  0.9108809600000000,  0.1038856100000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.0650357700000000,  0.6484104200000000,  0.4846540000000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.8731376700000000,  0.6027068300000000,  0.6530245099999999 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.9349642300000000,  0.3515895800000000,  0.9846540000000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.4473358300000000,  0.6547929200000000,  0.9853639600000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.6008635900000000,  0.0891190400000000,  0.6038856100000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.6359684500000000,  0.6060459500000001,  0.8141699700000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.9473358300000000,  0.8452070800000000,  0.9853639600000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.1268623300000000,  0.3972931700000000,  0.1530245100000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.8991364100000000,  0.5891190400000000,  0.1038856100000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.5442420700000000,  0.5986490799999999,  0.3932292300000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.3640315500000000,  0.3939540500000000,  0.3141699700000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.4557579300000000,  0.4013509200000000,  0.8932292300000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.9557579300000000,  0.0986490800000000,  0.8932292300000000 ]
  mass: 10.811000
- symbol: O  # 29
  coordinates: [  0.2498290100000000,  0.8361122700000000,  0.7305574200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4359597900000000,  0.2924685100000000,  0.3977491900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1404932100000000,  0.5068738500000000,  0.4967385200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8877448999999999,  0.9985623500000000,  0.9787058000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4395723100000000,  0.7968487900000000,  0.5657167600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5660112899999999,  0.9535707100000000,  0.1629685400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4339887100000000,  0.0464292900000000,  0.6629685400000001 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0640402100000000,  0.7924685100000000,  0.8977491900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9359597900000000,  0.2075314900000000,  0.3977491900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6122551000000001,  0.4985623500000000,  0.4787058000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3905934400000000,  0.7442451500000000,  0.0789401300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0604276900000000,  0.2968487900000000,  0.0657167600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3877449000000000,  0.5014376500000000,  0.9787058000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1122551000000000,  0.0014376500000000,  0.4787058000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2501709900000000,  0.3361122700000000,  0.2305574200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6031277000000000,  0.7516077500000000,  0.3872685300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8968723000000000,  0.2516077500000000,  0.8872685300000001 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3595067900000000,  0.0068738500000000,  0.9967385200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9395723100000000,  0.7031512100000000,  0.5657167600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5640402100000000,  0.7075314900000000,  0.8977491900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5604276900000000,  0.2031512100000000,  0.0657167600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1031277000000000,  0.7483922500000000,  0.3872685300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4165307000000000,  0.5502415000000001,  0.3110716800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5834693000000000,  0.4497585000000000,  0.8110716800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9165307000000000,  0.9497584999999999,  0.3110716800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7498290100000000,  0.6638877300000000,  0.7305574200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0834693000000000,  0.0502415000000000,  0.8110716800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0660112900000000,  0.5464292900000000,  0.1629685400000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6094065600000000,  0.2557548500000000,  0.5789401300000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8905934400000000,  0.7557548500000000,  0.0789401300000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1094065600000000,  0.2442451500000000,  0.5789401300000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.3968723000000000,  0.2483922500000000,  0.8872685300000001 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6404932100000000,  0.9931261500000000,  0.4967385200000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.9339887100000001,  0.4535707100000000,  0.6629685400000001 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.7501709900000000,  0.1638877300000000,  0.2305574200000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8595067900000000,  0.4931261500000000,  0.9967385200000000 ]
  mass: 15.999400
- symbol: F  # 65
  coordinates: [  0.2373924500000000,  0.4290176200000000,  0.6960180100000000 ]
  mass: 18.998403
- symbol: F  # 66
  coordinates: [  0.2626075500000000,  0.9290176200000000,  0.1960180100000000 ]
  mass: 18.998403
- symbol: F  # 67
  coordinates: [  0.7373924500000000,  0.0709823800000000,  0.6960180100000000 ]
  mass: 18.998403
- symbol: F  # 68
  coordinates: [  0.7626075500000000,  0.5709823800000000,  0.1960180100000000 ]
  mass: 18.998403
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
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.