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-10534-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-10534/

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:
- [     8.7039225299999998,    -0.0000000000000000,    -0.0000000000000000 ] # a
- [     0.0000000000000000,     8.7039225299999998,    -0.0000000000000000 ] # b
- [     0.0000000000000000,    -0.0000000000000000,    15.8508464799999995 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.5000000000000000,  0.5000000000000000, -0.0000000000000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [ -0.0000000000000000, -0.0000000000000000,  0.5000000000000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.5591670300000000,  0.2198195700000000,  0.5009424500000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.2801804300000000,  0.0591670300000000,  0.0009424500000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.7198195700000000,  0.9408329700000000,  0.0009424500000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.4408329700000000,  0.7801804300000000,  0.5009424500000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.9408329700000000,  0.2801804300000000,  0.9990575500000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.2198195700000000,  0.4408329700000000,  0.4990575500000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.7801804300000000,  0.5591670300000000,  0.4990575500000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.0591670300000000,  0.7198195700000000,  0.9990575500000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.6372642600000000,  0.1761032800000000,  0.9997525400000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.3238967200000000,  0.1372642600000000,  0.4997525400000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.6761032800000000,  0.8627357400000000,  0.4997525400000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.3627357400000000,  0.8238967200000000,  0.9997525400000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.8627357400000000,  0.3238967200000000,  0.5002474600000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.1761032800000000,  0.3627357400000000,  0.0002474600000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.8238967200000000,  0.6372642600000000,  0.0002474600000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.1372642600000000,  0.6761032800000000,  0.5002474600000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [ -0.0000000000000000,  0.5000000000000000,  0.1847675200000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [ -0.0000000000000000,  0.5000000000000000,  0.6847675200000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.3023246700000000,  0.6020380500000000,  0.3122725800000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.8979619500000000,  0.8023246700000000,  0.8122725800000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.1020380500000000,  0.1976753300000000,  0.8122725800000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.6976753300000000,  0.3979619500000000,  0.3122725800000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.1976753300000000,  0.8979619500000000,  0.1877274200000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.6020380500000000,  0.6976753300000000,  0.6877274200000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.3979619500000000,  0.3023246700000000,  0.6877274200000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.8023246700000000,  0.1020380500000000,  0.1877274200000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.2996995900000000,  0.5974448900000000,  0.8231364799999999 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.9025551100000000,  0.7996995900000000,  0.3231364800000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.0974448900000000,  0.2003004100000000,  0.3231364800000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.7003004100000000,  0.4025551100000000,  0.8231364799999999 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.2003004100000000,  0.9025551100000000,  0.6768635200000001 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.5974448900000000,  0.7003004100000000,  0.1768635200000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.4025551100000000,  0.2996995900000000,  0.1768635200000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.7996995900000000,  0.0974448900000000,  0.6768635200000001 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.5000000000000000, -0.0000000000000000,  0.8152324800000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.5000000000000000, -0.0000000000000000,  0.3152324800000000 ]
  mass: 32.065000
- symbol: Sm # 39
  coordinates: [  0.8051080600000000,  0.1039844500000000,  0.8539505500000000 ]
  mass: 150.360000
- symbol: Sm # 40
  coordinates: [  0.3960155500000000,  0.3051080600000000,  0.3539505500000000 ]
  mass: 150.360000
- symbol: Sm # 41
  coordinates: [  0.6039844500000000,  0.6948919400000000,  0.3539505500000000 ]
  mass: 150.360000
- symbol: Sm # 42
  coordinates: [  0.1948919400000000,  0.8960155500000000,  0.8539505500000000 ]
  mass: 150.360000
- symbol: Sm # 43
  coordinates: [  0.6948919400000000,  0.3960155500000000,  0.6460494500000000 ]
  mass: 150.360000
- symbol: Sm # 44
  coordinates: [  0.1039844500000000,  0.1948919400000000,  0.1460494500000000 ]
  mass: 150.360000
- symbol: Sm # 45
  coordinates: [  0.8960155500000000,  0.8051080600000000,  0.1460494500000000 ]
  mass: 150.360000
- symbol: Sm # 46
  coordinates: [  0.3051080600000000,  0.6039844500000000,  0.6460494500000000 ]
  mass: 150.360000
- symbol: Sm # 47
  coordinates: [  0.7909541900000000,  0.0979455200000000,  0.3719232700000000 ]
  mass: 150.360000
- symbol: Sm # 48
  coordinates: [  0.4020544800000000,  0.2909541900000000,  0.8719232700000000 ]
  mass: 150.360000
- symbol: Sm # 49
  coordinates: [  0.5979455200000000,  0.7090458100000000,  0.8719232700000000 ]
  mass: 150.360000
- symbol: Sm # 50
  coordinates: [  0.2090458100000000,  0.9020544800000000,  0.3719232700000000 ]
  mass: 150.360000
- symbol: Sm # 51
  coordinates: [  0.7090458100000000,  0.4020544800000000,  0.1280767300000000 ]
  mass: 150.360000
- symbol: Sm # 52
  coordinates: [  0.0979455200000000,  0.2090458100000000,  0.6280767300000000 ]
  mass: 150.360000
- symbol: Sm # 53
  coordinates: [  0.9020544800000000,  0.7909541900000000,  0.6280767300000000 ]
  mass: 150.360000
- symbol: Sm # 54
  coordinates: [  0.2909541900000000,  0.5979455200000000,  0.1280767300000000 ]
  mass: 150.360000
- symbol: Sm # 55
  coordinates: [  0.5000000000000000, -0.0000000000000000,  0.1345931200000000 ]
  mass: 150.360000
- symbol: Sm # 56
  coordinates: [  0.5000000000000000, -0.0000000000000000,  0.6345931200000000 ]
  mass: 150.360000
- symbol: Sm # 57
  coordinates: [ -0.0000000000000000,  0.5000000000000000,  0.3654068800000000 ]
  mass: 150.360000
- symbol: Sm # 58
  coordinates: [ -0.0000000000000000,  0.5000000000000000,  0.8654068800000000 ]
  mass: 150.360000
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.