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-21724-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-21724/

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:
- [     8.2029142099999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    18.9520878599999989,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.0603455899999998 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2064433500000000,  0.4218385600000000,  0.5381059800000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7935566500000000,  0.5781614400000000,  0.0381059800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2935566500000000,  0.9218385600000000,  0.0381059800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.7064433500000000,  0.0781614400000000,  0.5381059800000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3907970400000000,  0.4750440300000000,  0.1445522600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.6092029600000000,  0.5249559700000000,  0.6445522600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1092029600000000,  0.9750440300000000,  0.6445522600000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8907970400000000,  0.0249559700000000,  0.1445522600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0664675400000000,  0.4637168800000000,  0.0884073100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9335324600000000,  0.5362831200000000,  0.5884073100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4335324600000000,  0.9637168800000000,  0.5884073100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5664675400000000,  0.0362831200000000,  0.0884073100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2497532500000000,  0.3468291000000000,  0.0917088700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7502467500000000,  0.6531709000000000,  0.5917088700000001 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2502467500000000,  0.8468291000000000,  0.5917088700000001 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7497532500000000,  0.1531709000000000,  0.0917088700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6771983900000000,  0.3206975500000000,  0.0405404200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3228016100000000,  0.6793024500000000,  0.5405404200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8228016100000000,  0.8206975500000000,  0.5405404200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1771983900000000,  0.1793024500000000,  0.0405404200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5365946600000000,  0.3532734800000000,  0.5691694500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4634053400000000,  0.6467265200000000,  0.0691694500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9634053400000000,  0.8532734800000000,  0.0691694500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0365946600000000,  0.1467265200000000,  0.5691694500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2234431000000000,  0.2573592400000000,  0.5954942000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7765569000000000,  0.7426407600000000,  0.0954942000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2765569000000000,  0.7573592400000000,  0.0954942000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7234431000000000,  0.2426407600000000,  0.5954942000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3534798700000000,  0.1284548500000000,  0.6245582200000001 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6465201300000000,  0.8715451500000000,  0.1245582200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1465201300000000,  0.6284548500000000,  0.1245582200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8534798700000000,  0.3715451500000000,  0.6245582200000001 ]
  mass: 15.999400
- symbol: Si # 33
  coordinates: [  0.2319105800000000,  0.4268485300000000,  0.2154270400000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.7680894200000000,  0.5731514700000000,  0.7154270400000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.2680894200000000,  0.9268485300000000,  0.7154270400000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.7319105800000000,  0.0731514700000000,  0.2154270400000000 ]
  mass: 28.085500
- symbol: Si # 37
  coordinates: [  0.7025253299999999,  0.3226266400000000,  0.7219101700000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.2974746700000000,  0.6773733600000000,  0.2219101700000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.7974746700000001,  0.8226266400000000,  0.2219101700000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.2025253300000000,  0.1773733600000000,  0.7219101700000000 ]
  mass: 28.085500
- symbol: Zn # 41
  coordinates: [  0.0011822700000000,  0.4430117500000000,  0.7243037600000000 ]
  mass: 65.409000
- symbol: Zn # 42
  coordinates: [  0.9988177300000000,  0.5569882500000000,  0.2243037600000000 ]
  mass: 65.409000
- symbol: Zn # 43
  coordinates: [  0.4988177300000000,  0.9430117500000000,  0.2243037600000000 ]
  mass: 65.409000
- symbol: Zn # 44
  coordinates: [  0.5011822700000000,  0.0569882500000000,  0.7243037600000000 ]
  mass: 65.409000
- symbol: Zn # 45
  coordinates: [  0.3213090900000000,  0.3445999600000000,  0.7255700300000000 ]
  mass: 65.409000
- symbol: Zn # 46
  coordinates: [  0.6786909100000000,  0.6554000400000000,  0.2255700300000000 ]
  mass: 65.409000
- symbol: Zn # 47
  coordinates: [  0.1786909100000000,  0.8445999600000000,  0.2255700300000000 ]
  mass: 65.409000
- symbol: Zn # 48
  coordinates: [  0.8213090900000000,  0.1554000400000000,  0.7255700300000000 ]
  mass: 65.409000
- symbol: Pb # 49
  coordinates: [  0.6532250800000000,  0.4422830000000000,  0.2766870200000000 ]
  mass: 207.200000
- symbol: Pb # 50
  coordinates: [  0.3467749200000000,  0.5577170000000000,  0.7766870200000000 ]
  mass: 207.200000
- symbol: Pb # 51
  coordinates: [  0.8467749200000000,  0.9422830000000000,  0.7766870200000000 ]
  mass: 207.200000
- symbol: Pb # 52
  coordinates: [  0.1532250800000000,  0.0577170000000000,  0.2766870200000000 ]
  mass: 207.200000
- symbol: Pb # 53
  coordinates: [  0.5334637600000000,  0.2337470800000000,  0.2545653200000000 ]
  mass: 207.200000
- symbol: Pb # 54
  coordinates: [  0.4665362400000000,  0.7662529200000000,  0.7545653200000000 ]
  mass: 207.200000
- symbol: Pb # 55
  coordinates: [  0.9665362400000000,  0.7337470800000000,  0.7545653200000000 ]
  mass: 207.200000
- symbol: Pb # 56
  coordinates: [  0.0334637600000000,  0.2662529200000000,  0.2545653200000000 ]
  mass: 207.200000
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.