n (86)¶

Date page updated: 2018-4-17
Space group type: P4_2/n (86) / P 4n -1n
Number of formula units (Z): 2
Phonon raw data: mp-8866-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-8866/

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:
- [     9.3508224900000005,     0.0000000100000000,     0.0000000000000000 ] # a
- [    -0.0000000100000000,     9.3508224900000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    16.9426352300000005 ] # c
points:
- symbol: Se # 1
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8161782100000000 ]
  mass: 78.960000
- symbol: Se # 2
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3161782100000000 ]
  mass: 78.960000
- symbol: Se # 3
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6838217900000000 ]
  mass: 78.960000
- symbol: Se # 4
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1838217900000000 ]
  mass: 78.960000
- symbol: Se # 5
  coordinates: [  0.6010895800000000,  0.3017087500000000,  0.6859651600000000 ]
  mass: 78.960000
- symbol: Se # 6
  coordinates: [  0.1982912500000000,  0.1010895800000000,  0.1859651600000000 ]
  mass: 78.960000
- symbol: Se # 7
  coordinates: [  0.8017087500000000,  0.8989104200000000,  0.1859651600000000 ]
  mass: 78.960000
- symbol: Se # 8
  coordinates: [  0.3989104200000000,  0.6982912500000000,  0.6859651600000000 ]
  mass: 78.960000
- symbol: Se # 9
  coordinates: [  0.8989104200000000,  0.1982912500000000,  0.8140348400000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.3017087500000000,  0.3989104200000000,  0.3140348400000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.6982912500000000,  0.6010895800000000,  0.3140348400000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.1010895800000000,  0.8017087500000000,  0.8140348400000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.2010839600000000,  0.0975179800000000,  0.6763126200000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.4024820200000000,  0.7010839600000000,  0.1763126200000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.5975179800000000,  0.2989160400000000,  0.1763126200000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.7989160400000000,  0.9024820200000000,  0.6763126200000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.2989160400000000,  0.4024820200000000,  0.8236873800000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.0975179800000000,  0.7989160400000000,  0.3236873800000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.9024820200000000,  0.2010839600000000,  0.3236873800000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.7010839600000000,  0.5975179800000000,  0.8236873800000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.6344970000000000,  0.8188788900000000,  0.9989515800000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.6811211100000000,  0.1344970000000000,  0.4989515800000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.3188788900000000,  0.8655030000000000,  0.4989515800000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.3655030000000000,  0.1811211100000000,  0.9989515800000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.8655030000000000,  0.6811211100000000,  0.5010484200000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.8188788900000000,  0.3655030000000000,  0.0010484200000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.1811211100000000,  0.6344970000000000,  0.0010484200000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.1344970000000000,  0.3188788900000000,  0.5010484200000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.7212951000000000,  0.0777595800000000,  0.0004280200000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.4222404200000000,  0.2212951000000000,  0.5004280200000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.5777595800000001,  0.7787049000000000,  0.5004280200000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.2787049000000000,  0.9222404199999999,  0.0004280200000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.7787049000000000,  0.4222404200000000,  0.4995719800000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.0777595800000000,  0.2787049000000000,  0.9995719800000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.9222404199999999,  0.7212951000000000,  0.9995719800000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.2212951000000000,  0.5777595800000001,  0.4995719800000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: La # 39
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8657314600000000 ]
  mass: 138.905470
- symbol: La # 40
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3657314600000000 ]
  mass: 138.905470
- symbol: La # 41
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6342685400000000 ]
  mass: 138.905470
- symbol: La # 42
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1342685400000000 ]
  mass: 138.905470
- symbol: La # 43
  coordinates: [  0.3036614500000000,  0.3991011600000000,  0.6457689900000000 ]
  mass: 138.905470
- symbol: La # 44
  coordinates: [  0.1008988400000000,  0.8036614500000000,  0.1457689900000000 ]
  mass: 138.905470
- symbol: La # 45
  coordinates: [  0.8991011600000000,  0.1963385500000000,  0.1457689900000000 ]
  mass: 138.905470
- symbol: La # 46
  coordinates: [  0.6963385500000000,  0.6008988400000000,  0.6457689900000000 ]
  mass: 138.905470
- symbol: La # 47
  coordinates: [  0.1963385500000000,  0.1008988400000000,  0.8542310100000000 ]
  mass: 138.905470
- symbol: La # 48
  coordinates: [  0.3991011600000000,  0.6963385500000000,  0.3542310100000000 ]
  mass: 138.905470
- symbol: La # 49
  coordinates: [  0.6008988400000000,  0.3036614500000000,  0.3542310100000000 ]
  mass: 138.905470
- symbol: La # 50
  coordinates: [  0.8036614500000000,  0.8991011600000000,  0.8542310100000000 ]
  mass: 138.905470
- symbol: La # 51
  coordinates: [  0.2060779100000000,  0.0969273700000000,  0.3697813100000000 ]
  mass: 138.905470
- symbol: La # 52
  coordinates: [  0.4030726300000000,  0.7060779100000000,  0.8697813100000000 ]
  mass: 138.905470
- symbol: La # 53
  coordinates: [  0.5969273700000000,  0.2939220900000000,  0.8697813100000000 ]
  mass: 138.905470
- symbol: La # 54
  coordinates: [  0.7939220900000000,  0.9030726300000000,  0.3697813100000000 ]
  mass: 138.905470
- symbol: La # 55
  coordinates: [  0.2939220900000000,  0.4030726300000000,  0.1302186900000000 ]
  mass: 138.905470
- symbol: La # 56
  coordinates: [  0.0969273700000000,  0.7939220900000000,  0.6302186900000000 ]
  mass: 138.905470
- symbol: La # 57
  coordinates: [  0.9030726300000000,  0.2060779100000000,  0.6302186900000000 ]
  mass: 138.905470
- symbol: La # 58
  coordinates: [  0.7060779100000000,  0.5969273700000000,  0.1302186900000000 ]
  mass: 138.905470
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

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.