Pa-3 (205)¶

Date page updated: 2018-4-17
Space group type: Pa-3 (205) / -P 2ac 2ab 3
Number of formula units (Z): 4
Phonon raw data: mp-568828-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-568828/
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:
- [    13.0335399200000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.0335399200000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.0335399200000008 ] # c
points:
- symbol: Hg # 1
  coordinates: [  0.6800588800000000,  0.7960875200000000,  0.9462221600000000 ]
  mass: 200.590000
- symbol: Hg # 2
  coordinates: [  0.8199411200000000,  0.2039124800000000,  0.4462221600000000 ]
  mass: 200.590000
- symbol: Hg # 3
  coordinates: [  0.7039124800000000,  0.0537778400000000,  0.1800588800000000 ]
  mass: 200.590000
- symbol: Hg # 4
  coordinates: [  0.2960875200000000,  0.5537778400000000,  0.3199411200000000 ]
  mass: 200.590000
- symbol: Hg # 5
  coordinates: [  0.9462221600000000,  0.6800588800000000,  0.7960875200000000 ]
  mass: 200.590000
- symbol: Hg # 6
  coordinates: [  0.0537778400000000,  0.3199411200000000,  0.2039124800000000 ]
  mass: 200.590000
- symbol: Hg # 7
  coordinates: [  0.4462221600000000,  0.6800588800000000,  0.7039124800000000 ]
  mass: 200.590000
- symbol: Hg # 8
  coordinates: [  0.7960875200000000,  0.9462221600000000,  0.6800588800000000 ]
  mass: 200.590000
- symbol: Hg # 9
  coordinates: [  0.3199411200000000,  0.2039124800000000,  0.0537778400000000 ]
  mass: 200.590000
- symbol: Hg # 10
  coordinates: [  0.5537778400000000,  0.1800588800000000,  0.7960875200000000 ]
  mass: 200.590000
- symbol: Hg # 11
  coordinates: [  0.1800588800000000,  0.7039124800000000,  0.0537778400000000 ]
  mass: 200.590000
- symbol: Hg # 12
  coordinates: [  0.4462221600000000,  0.8199411200000000,  0.2039124800000000 ]
  mass: 200.590000
- symbol: Hg # 13
  coordinates: [  0.3199411200000000,  0.2960875200000000,  0.5537778400000000 ]
  mass: 200.590000
- symbol: Hg # 14
  coordinates: [  0.1800588800000000,  0.7960875200000000,  0.5537778400000000 ]
  mass: 200.590000
- symbol: Hg # 15
  coordinates: [  0.2960875200000000,  0.9462221600000000,  0.8199411200000000 ]
  mass: 200.590000
- symbol: Hg # 16
  coordinates: [  0.6800588800000000,  0.7039124800000000,  0.4462221600000000 ]
  mass: 200.590000
- symbol: Hg # 17
  coordinates: [  0.7960875200000000,  0.5537778400000000,  0.1800588800000000 ]
  mass: 200.590000
- symbol: Hg # 18
  coordinates: [  0.2039124800000000,  0.0537778400000000,  0.3199411200000000 ]
  mass: 200.590000
- symbol: Hg # 19
  coordinates: [  0.5537778400000000,  0.3199411200000000,  0.2960875200000000 ]
  mass: 200.590000
- symbol: Hg # 20
  coordinates: [  0.9462221600000000,  0.8199411200000000,  0.2960875200000000 ]
  mass: 200.590000
- symbol: Hg # 21
  coordinates: [  0.0537778400000000,  0.1800588800000000,  0.7039124800000000 ]
  mass: 200.590000
- symbol: Hg # 22
  coordinates: [  0.8199411200000000,  0.2960875200000000,  0.9462221600000000 ]
  mass: 200.590000
- symbol: Hg # 23
  coordinates: [  0.2039124800000000,  0.4462221600000000,  0.8199411200000000 ]
  mass: 200.590000
- symbol: Hg # 24
  coordinates: [  0.7039124800000000,  0.4462221600000000,  0.6800588800000000 ]
  mass: 200.590000
- symbol: Bi # 25
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 208.980400
- symbol: Bi # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 208.980400
- symbol: Bi # 27
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 208.980400
- symbol: Bi # 28
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 208.980400
- symbol: Sb # 29
  coordinates: [  0.7609099400000000,  0.7390900600000000,  0.2609099400000000 ]
  mass: 121.760000
- symbol: Sb # 30
  coordinates: [  0.3652651600000000,  0.1347348400000000,  0.8652651600000000 ]
  mass: 121.760000
- symbol: Sb # 31
  coordinates: [  0.7390900600000000,  0.2609099400000000,  0.7609099400000000 ]
  mass: 121.760000
- symbol: Sb # 32
  coordinates: [  0.2390900600000000,  0.2390900600000000,  0.2390900600000000 ]
  mass: 121.760000
- symbol: Sb # 33
  coordinates: [  0.6347348400000000,  0.8652651600000000,  0.1347348400000000 ]
  mass: 121.760000
- symbol: Sb # 34
  coordinates: [  0.1347348400000000,  0.8652651600000000,  0.3652651600000000 ]
  mass: 121.760000
- symbol: Sb # 35
  coordinates: [  0.8652651600000000,  0.3652651600000000,  0.1347348400000000 ]
  mass: 121.760000
- symbol: Sb # 36
  coordinates: [  0.1347348400000000,  0.6347348400000000,  0.8652651600000000 ]
  mass: 121.760000
- symbol: Sb # 37
  coordinates: [  0.8652651600000000,  0.1347348400000000,  0.6347348400000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.2390900600000000,  0.2609099400000000,  0.7390900600000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.7390900600000000,  0.2390900600000000,  0.2609099400000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.2609099400000000,  0.7390900600000000,  0.2390900600000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.3652651600000000,  0.3652651600000000,  0.3652651600000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.6347348400000000,  0.6347348400000000,  0.6347348400000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.2609099400000000,  0.7609099400000000,  0.7390900600000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.7609099400000000,  0.7609099400000000,  0.7609099400000000 ]
  mass: 121.760000
- symbol: Br # 45
  coordinates: [  0.2090643800000000,  0.9541837800000000,  0.0517818400000000 ]
  mass: 79.904000
- symbol: Br # 46
  coordinates: [  0.9541837800000000,  0.0517818400000000,  0.2090643800000000 ]
  mass: 79.904000
- symbol: Br # 47
  coordinates: [  0.0458162200000000,  0.5517818400000000,  0.2909356200000000 ]
  mass: 79.904000
- symbol: Br # 48
  coordinates: [  0.9482181600000000,  0.7090643800000000,  0.5458162200000000 ]
  mass: 79.904000
- symbol: Br # 49
  coordinates: [  0.0458162200000000,  0.9482181600000000,  0.7909356200000000 ]
  mass: 79.904000
- symbol: Br # 50
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 79.904000
- symbol: Br # 51
  coordinates: [  0.9541837800000000,  0.4482181600000000,  0.7090643800000000 ]
  mass: 79.904000
- symbol: Br # 52
  coordinates: [  0.2090643800000000,  0.5458162200000000,  0.5517818400000000 ]
  mass: 79.904000
- symbol: Br # 53
  coordinates: [  0.7909356200000000,  0.4541837800000000,  0.4482181600000000 ]
  mass: 79.904000
- symbol: Br # 54
  coordinates: [  0.4541837800000000,  0.4482181600000000,  0.7909356200000000 ]
  mass: 79.904000
- symbol: Br # 55
  coordinates: [  0.5517818400000000,  0.2090643800000000,  0.5458162200000000 ]
  mass: 79.904000
- symbol: Br # 56
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: Br # 57
  coordinates: [  0.9482181600000000,  0.7909356200000000,  0.0458162200000000 ]
  mass: 79.904000
- symbol: Br # 58
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: Br # 59
  coordinates: [  0.5517818400000000,  0.2909356200000000,  0.0458162200000000 ]
  mass: 79.904000
- symbol: Br # 60
  coordinates: [  0.5458162200000000,  0.5517818400000000,  0.2090643800000000 ]
  mass: 79.904000
- symbol: Br # 61
  coordinates: [  0.7909356200000000,  0.0458162200000000,  0.9482181600000000 ]
  mass: 79.904000
- symbol: Br # 62
  coordinates: [  0.7090643800000000,  0.5458162200000000,  0.9482181600000000 ]
  mass: 79.904000
- symbol: Br # 63
  coordinates: [  0.7090643800000000,  0.9541837800000000,  0.4482181600000000 ]
  mass: 79.904000
- symbol: Br # 64
  coordinates: [  0.4482181600000000,  0.7909356200000000,  0.4541837800000000 ]
  mass: 79.904000
- symbol: Br # 65
  coordinates: [  0.2909356200000000,  0.0458162200000000,  0.5517818400000000 ]
  mass: 79.904000
- symbol: Br # 66
  coordinates: [  0.5458162200000000,  0.9482181600000000,  0.7090643800000000 ]
  mass: 79.904000
- symbol: Br # 67
  coordinates: [  0.0517818400000000,  0.2090643800000000,  0.9541837800000000 ]
  mass: 79.904000
- symbol: Br # 68
  coordinates: [  0.4541837800000000,  0.0517818400000000,  0.2909356200000000 ]
  mass: 79.904000
- symbol: Br # 69
  coordinates: [  0.2909356200000000,  0.4541837800000000,  0.0517818400000000 ]
  mass: 79.904000
- symbol: Br # 70
  coordinates: [  0.0517818400000000,  0.2909356200000000,  0.4541837800000000 ]
  mass: 79.904000
- symbol: Br # 71
  coordinates: [  0.4482181600000000,  0.7090643800000000,  0.9541837800000000 ]
  mass: 79.904000
- symbol: Br # 72
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 79.904000
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
- 69
- 70
- 71
- 72
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.