Pca2_1 (29)¶

Date page updated: 2018-4-17
Space group type: Pca2_1 (29) / P 2c -2ac
Number of formula units (Z): 8
Phonon raw data: mp-6236-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6236/

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:
- [     9.8787471700000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     4.9180922499999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.8762701400000008 ] # c
points:
- symbol: Be # 1
  coordinates: [  0.7685256000000000,  0.4903097900000000,  0.4496076400000000 ]
  mass: 9.012182
- symbol: Be # 2
  coordinates: [  0.2314744000000000,  0.5096902100000000,  0.9496076400000000 ]
  mass: 9.012182
- symbol: Be # 3
  coordinates: [  0.2685256000000000,  0.5096902100000000,  0.4496076400000000 ]
  mass: 9.012182
- symbol: Be # 4
  coordinates: [  0.7314744000000000,  0.4903097900000000,  0.9496076400000000 ]
  mass: 9.012182
- symbol: Be # 5
  coordinates: [  0.9863262699999999,  0.9738157000000000,  0.7055039700000000 ]
  mass: 9.012182
- symbol: Be # 6
  coordinates: [  0.0136737300000000,  0.0261843000000000,  0.2055039700000000 ]
  mass: 9.012182
- symbol: Be # 7
  coordinates: [  0.4863262700000000,  0.0261843000000000,  0.7055039700000000 ]
  mass: 9.012182
- symbol: Be # 8
  coordinates: [  0.5136737300000001,  0.9738157000000000,  0.2055039700000000 ]
  mass: 9.012182
- symbol: O  # 9
  coordinates: [  0.9140499000000000,  0.6211000700000000,  0.4128198800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5118949500000000,  0.2012074300000000,  0.8048818200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4881050500000000,  0.7987925700000000,  0.3048818200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0118949500000000,  0.7987925700000000,  0.8048818200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9881050500000000,  0.2012074300000000,  0.3048818200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5140362200000000,  0.7006263200000000,  0.7270489300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4859637800000000,  0.2993736800000000,  0.2270489300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0140362200000000,  0.2993736800000000,  0.7270489300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9859637800000000,  0.7006263200000000,  0.2270489300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5923809700000000,  0.1214376600000000,  0.6204205400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.4076190300000000,  0.8785623400000000,  0.1204205400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0923809700000000,  0.8785623400000000,  0.6204205400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9076190300000000,  0.1214376600000000,  0.1204205400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5859501000000000,  0.6211000700000000,  0.9128198800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4140499000000000,  0.3788999300000000,  0.4128198800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0859501000000000,  0.3788999300000000,  0.9128198800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6915515800000001,  0.7222443800000000,  0.5149718900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3084484200000000,  0.2777556200000000,  0.0149718900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1915515800000000,  0.2777556200000000,  0.5149718900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8084484199999999,  0.7222443800000000,  0.0149718900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6906775300000000,  0.2208233400000000,  0.0145527900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3093224700000000,  0.7791766600000000,  0.5145527900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1906775300000000,  0.7791766600000000,  0.0145527900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8093224700000000,  0.2208233400000000,  0.5145527900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8251663700000000,  0.4125991300000000,  0.8562273300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1748336300000000,  0.5874008700000000,  0.3562273300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3251663700000000,  0.5874008700000000,  0.8562273300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6748336300000000,  0.4125991300000000,  0.3562273300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6695295600000000,  0.9000678300000000,  0.1708801200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1695295600000000,  0.0999321700000000,  0.1708801200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3304704400000000,  0.0999321700000000,  0.6708801200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8304704400000000,  0.9000678300000000,  0.6708801200000000 ]
  mass: 15.999400
- symbol: Na # 41
  coordinates: [  0.7274376900000000,  0.4685903800000000,  0.6995654200000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.2725623100000000,  0.5314096200000000,  0.1995654200000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.2274376900000000,  0.5314096200000000,  0.6995654200000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.7725623100000000,  0.4685903800000000,  0.1995654200000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.7317548500000000,  0.9656103300000000,  0.8313957800000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.2682451500000000,  0.0343896700000000,  0.3313957800000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.2317548500000000,  0.0343896700000000,  0.8313957800000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.7682451500000000,  0.9656103300000000,  0.3313957800000000 ]
  mass: 22.989769
- symbol: Na # 49
  coordinates: [  0.9957562400000000,  0.9784408300000000,  0.9580520800000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.0118022600000000,  0.5074315600000000,  0.0742900700000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.9881977400000000,  0.4925684400000000,  0.5742900700000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.5118022600000000,  0.4925684400000000,  0.0742900700000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.0042437600000000,  0.0215591700000000,  0.4580520800000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.5042437600000000,  0.9784408300000000,  0.4580520800000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.4957562400000000,  0.0215591700000000,  0.9580520800000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.4881977400000000,  0.5074315600000000,  0.5742900700000000 ]
  mass: 22.989769
- symbol: Si # 57
  coordinates: [  0.9831943100000000,  0.4745615000000000,  0.8256624700000000 ]
  mass: 28.085500
- symbol: Si # 58
  coordinates: [  0.7662354500000000,  0.9881419000000000,  0.0801192700000000 ]
  mass: 28.085500
- symbol: Si # 59
  coordinates: [  0.2337645500000000,  0.0118581000000000,  0.5801192700000000 ]
  mass: 28.085500
- symbol: Si # 60
  coordinates: [  0.2662354500000000,  0.0118581000000000,  0.0801192700000000 ]
  mass: 28.085500
- symbol: Si # 61
  coordinates: [  0.7337645500000000,  0.9881419000000000,  0.5801192700000000 ]
  mass: 28.085500
- symbol: Si # 62
  coordinates: [  0.5168056900000000,  0.4745615000000000,  0.3256624700000000 ]
  mass: 28.085500
- symbol: Si # 63
  coordinates: [  0.4831943100000000,  0.5254385000000000,  0.8256624700000000 ]
  mass: 28.085500
- symbol: Si # 64
  coordinates: [  0.0168056900000000,  0.5254385000000000,  0.3256624700000000 ]
  mass: 28.085500
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

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.